------------------------------------------------------- PBSA VERSION 2009 UC Irvine ------------------------------------------------------- | Run on 03/29/2012 at 13:09:20 [-O]verwriting output File Assignments: | MDIN: min.in | MDOUT: mdout.charge.min |INPCRD: inpcrd | PARM: prmtop | Here is the input file: test of pbsa &cntrl ntx=1, imin=6, ipb=1, inp=0 / &pb npbverb=0, istrng=0, epsout=80.0, epsin=1.0, space=.5, accept=0.001, dprob=1.4, radiopt=0, fillratio=3, nfocus=1, smoothopt=1, eneopt=2, bcopt=6, frcopt=0, arcres=0.0625, frcopt=1, / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | New format PARM file being parsed. | Version = 1.000 Date = 02/25/10 Time = 14:57:48 NATOM = 2 NTYPES = 2 NBONH = 0 MBONA = 1 NTHETH = 0 MTHETA = 0 NPHIH = 0 MPHIA = 0 NHPARM = 0 NPARM = 0 NNB = 2 NRES = 1 NBONA = 1 NTHETA = 0 NPHIA = 0 NUMBND = 1 NUMANG = 0 NPTRA = 0 NATYP = 2 NPHB = 0 IFBOX = 0 NMXRS = 2 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 112 | Hollerith 15 | Integer 18027 | Max Pairs 1 | Max Rstack 1 | Max Istack 1 | Total 71 kbytes -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- ACE General flags: imin = 6, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 50, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 1, ipb = 1, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Energy minimization: maxcyc = 1, ncyc = 10, ntmin = 1 dx0 = 0.01000, drms = 0.00010 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- ACE begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- Total surface charge -0.9877 Reaction field energy -87.3952 -------------------------------- rotation 1 1 translation 1 analytical force -0.0831310721 -0.0399800355 -23.0039860985 0.0831310721 0.0399800355 23.0039860985 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 1 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3952 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3952 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4205 -------------------------------- rotation 1 2 translation 1 analytical force 0.0846597976 0.1474254779 -23.2084236233 -0.0846597976 -0.1474254779 23.2084236233 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 2 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4205 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4205 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4213 -------------------------------- rotation 1 3 translation 1 analytical force -0.0370698313 0.0102432383 -23.2201705468 0.0370698313 -0.0102432383 23.2201705468 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 3 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4213 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4213 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.3812 -------------------------------- rotation 1 4 translation 1 analytical force -0.1817744312 0.0258607974 -22.9017845275 0.1817744312 -0.0258607974 22.9017845275 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 4 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3812 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3812 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4217 -------------------------------- rotation 1 5 translation 1 analytical force 0.1466565887 0.0902122239 -23.2507290351 -0.1466565887 -0.0902122239 23.2507290351 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 5 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4217 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4217 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.3883 -------------------------------- rotation 1 6 translation 1 analytical force 0.1861444110 -0.0116683084 -22.9409000740 -0.1861444110 0.0116683084 22.9409000740 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 6 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3883 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3883 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.3955 -------------------------------- rotation 1 7 translation 1 analytical force 0.0957106255 0.1329328688 -22.9654132435 -0.0957106255 -0.1329328688 22.9654132435 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 7 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3955 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3955 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.3854 -------------------------------- rotation 1 8 translation 1 analytical force 0.2308127697 -0.1072175103 -22.9414789809 -0.2308127697 0.1072175103 22.9414789809 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 8 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3854 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3854 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.3961 -------------------------------- rotation 1 9 translation 1 analytical force -0.0895330288 -0.0688626749 -23.0353618025 0.0895330288 0.0688626749 23.0353618025 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 9 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3961 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3961 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4202 -------------------------------- rotation 1 10 translation 1 analytical force -0.1732531711 -0.0492692585 -23.2418835188 0.1732531711 0.0492692585 23.2418835188 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 10 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4202 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4202 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4551 -------------------------------- rotation 1 11 translation 1 analytical force -0.1319728076 -0.0049915834 -23.5719578391 0.1319728076 0.0049915834 23.5719578391 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 11 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4551 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4551 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4038 -------------------------------- rotation 1 12 translation 1 analytical force 0.0055747431 0.3078169029 -23.1095250077 -0.0055747431 -0.3078169029 23.1095250077 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 12 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4038 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4038 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.3998 -------------------------------- rotation 1 13 translation 1 analytical force -0.0237221769 -0.0344528838 -23.0921735037 0.0237221769 0.0344528838 23.0921735037 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 13 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3998 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3998 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4190 -------------------------------- rotation 1 14 translation 1 analytical force -0.2720229058 -0.0335956507 -23.2552535288 0.2720229058 0.0335956507 23.2552535288 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 14 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4190 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4190 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4262 -------------------------------- rotation 1 15 translation 1 analytical force -0.2992846493 -0.0173485688 -23.2745081361 0.2992846493 0.0173485688 23.2745081361 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 15 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4262 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4262 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4349 -------------------------------- rotation 1 16 translation 1 analytical force -0.2302152284 -0.0334828211 -23.3967370559 0.2302152284 0.0334828211 23.3967370559 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 16 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4349 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4349 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4081 -------------------------------- rotation 1 17 translation 1 analytical force 0.0569392302 0.0343283062 -23.1349875161 -0.0569392302 -0.0343283062 23.1349875161 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 17 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4081 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4081 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4069 -------------------------------- rotation 1 18 translation 1 analytical force 0.0706395474 -0.0086446679 -23.1450331930 -0.0706395474 0.0086446679 23.1450331930 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 18 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4069 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4069 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4450 -------------------------------- rotation 1 19 translation 1 analytical force 0.0276537754 0.3697173287 -23.4400596127 -0.0276537754 -0.3697173287 23.4400596127 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 19 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4450 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4450 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4032 -------------------------------- rotation 1 20 translation 1 analytical force 0.0495061396 -0.0045491205 -23.0804270917 -0.0495061396 0.0045491205 23.0804270917 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 20 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4032 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4032 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4560 -------------------------------- rotation 1 21 translation 1 analytical force 0.3814440393 -0.0195166978 -23.6105500950 -0.3814440393 0.0195166978 23.6105500950 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 21 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4560 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4560 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4016 -------------------------------- rotation 1 22 translation 1 analytical force 0.0012283399 0.2560760528 -23.1007846401 -0.0012283399 -0.2560760528 23.1007846401 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 22 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4016 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4016 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4037 -------------------------------- rotation 1 23 translation 1 analytical force -0.0259727243 -0.0665651947 -23.1272195207 0.0259727243 0.0665651947 23.1272195207 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 23 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4037 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4037 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.3950 -------------------------------- rotation 1 24 translation 1 analytical force -0.0086971828 -0.0191865129 -23.0263844899 0.0086971828 0.0191865129 23.0263844899 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 24 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3950 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3950 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4205 -------------------------------- rotation 1 25 translation 1 analytical force 0.1763000503 0.0051339734 -23.2177293939 -0.1763000503 -0.0051339734 23.2177293939 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 25 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4205 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4205 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.3661 -------------------------------- rotation 1 26 translation 1 analytical force -0.1342964238 0.0310810606 -22.8035534976 0.1342964238 -0.0310810606 22.8035534976 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 26 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3661 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3661 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4169 -------------------------------- rotation 1 27 translation 1 analytical force -0.1380908690 -0.0543811497 -23.2013128288 0.1380908690 0.0543811497 23.2013128288 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 27 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4169 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4169 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4058 -------------------------------- rotation 1 28 translation 1 analytical force -0.3381516238 -0.2628673169 -23.1207051085 0.3381516238 0.2628673169 23.1207051085 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 28 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4058 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4058 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4116 -------------------------------- rotation 1 29 translation 1 analytical force 0.0321712635 -0.0462758187 -23.1628070398 -0.0321712635 0.0462758187 23.1628070398 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 29 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4116 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4116 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4062 -------------------------------- rotation 1 30 translation 1 analytical force -0.2603052334 0.1014376641 -23.1394112846 0.2603052334 -0.1014376641 23.1394112846 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 30 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4062 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4062 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.3997 -------------------------------- rotation 1 31 translation 1 analytical force -0.1939554781 -0.1748796879 -23.0696589420 0.1939554781 0.1748796879 23.0696589420 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 31 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3997 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3997 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9875 Reaction field energy -87.3798 -------------------------------- rotation 1 32 translation 1 analytical force -0.2261580387 0.0104257437 -23.0091994882 0.2261580387 -0.0104257437 23.0091994882 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 32 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3798 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3798 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4060 -------------------------------- rotation 2 1 translation 1 analytical force -0.0579154322 -0.0602860190 -23.0837951692 0.0579154322 0.0602860190 23.0837951692 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 33 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4060 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4060 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4324 -------------------------------- rotation 2 2 translation 1 analytical force -0.2412781867 -0.4195229529 -23.3183765640 0.2412781867 0.4195229529 23.3183765640 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 34 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4324 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4324 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4317 -------------------------------- rotation 2 3 translation 1 analytical force -0.0617480723 -0.0295585929 -23.3544113948 0.0617480723 0.0295585929 23.3544113948 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 35 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4317 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4317 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4010 -------------------------------- rotation 2 4 translation 1 analytical force -0.0410435938 0.0361725532 -23.0658874875 0.0410435938 -0.0361725532 23.0658874875 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 36 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4010 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4010 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4281 -------------------------------- rotation 2 5 translation 1 analytical force 0.2182490868 -0.1445029419 -23.2918196158 -0.2182490868 0.1445029419 23.2918196158 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 37 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4281 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4281 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4158 -------------------------------- rotation 2 6 translation 1 analytical force 0.0443331855 -0.0279695655 -23.2199163336 -0.0443331855 0.0279695655 23.2199163336 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 38 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4158 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4158 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.3727 -------------------------------- rotation 2 7 translation 1 analytical force -0.1658100125 -0.1515478045 -22.8123635543 0.1658100125 0.1515478045 22.8123635543 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 39 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3727 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3727 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4213 -------------------------------- rotation 2 8 translation 1 analytical force 0.1031839934 0.1795775843 -23.2602722817 -0.1031839934 -0.1795775843 23.2602722817 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 40 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4213 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4213 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4357 -------------------------------- rotation 2 9 translation 1 analytical force 0.2740642221 0.0994921111 -23.4056407259 -0.2740642221 -0.0994921111 23.4056407259 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 41 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4357 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4357 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4153 -------------------------------- rotation 2 10 translation 1 analytical force -0.3220221572 0.2584895168 -23.1568549715 0.3220221572 -0.2584895168 23.1568549715 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 42 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4153 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4153 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4215 -------------------------------- rotation 2 11 translation 1 analytical force 0.0079341654 0.0517137763 -23.2892550646 -0.0079341654 -0.0517137763 23.2892550646 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 43 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4215 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4215 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4050 -------------------------------- rotation 2 12 translation 1 analytical force 0.0038632256 0.0256467259 -23.0640835452 -0.0038632256 -0.0256467259 23.0640835452 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 44 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4050 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4050 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.3862 -------------------------------- rotation 2 13 translation 1 analytical force -0.0172248935 -0.0996307053 -22.9617403271 0.0172248935 0.0996307053 22.9617403271 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 45 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3862 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3862 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4125 -------------------------------- rotation 2 14 translation 1 analytical force 0.1166857813 -0.0375821979 -23.1909138685 -0.1166857813 0.0375821979 23.1909138685 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 46 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4125 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4125 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4154 -------------------------------- rotation 2 15 translation 1 analytical force 0.0613339848 0.0612043368 -23.1641684634 -0.0613339848 -0.0612043368 23.1641684634 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 47 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4154 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4154 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4018 -------------------------------- rotation 2 16 translation 1 analytical force 0.0085991740 0.0105003208 -23.1345515513 -0.0085991740 -0.0105003208 23.1345515513 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 48 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4018 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4018 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4043 -------------------------------- rotation 2 17 translation 1 analytical force -0.0426008553 -0.0699341159 -23.0952149614 0.0426008553 0.0699341159 23.0952149614 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 49 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4043 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4043 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.3793 -------------------------------- rotation 2 18 translation 1 analytical force 0.1401626110 0.0950306129 -22.8500612253 -0.1401626110 -0.0950306129 22.8500612253 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 50 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3793 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3793 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4092 -------------------------------- rotation 2 19 translation 1 analytical force -0.0068519755 -0.0852585856 -23.1982998763 0.0068519755 0.0852585856 23.1982998763 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 51 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4092 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4092 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.3927 -------------------------------- rotation 2 20 translation 1 analytical force 0.3394808791 -0.3168559405 -23.0076015666 -0.3394808791 0.3168559405 23.0076015666 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 52 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3927 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3927 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.3835 -------------------------------- rotation 2 21 translation 1 analytical force 0.0512998225 0.0236947339 -22.9891533369 -0.0512998225 -0.0236947339 22.9891533369 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 53 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3835 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3835 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4011 -------------------------------- rotation 2 22 translation 1 analytical force 0.0544274178 -0.0262698585 -23.0549712911 -0.0544274178 0.0262698585 23.0549712911 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 54 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4011 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4011 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.3976 -------------------------------- rotation 2 23 translation 1 analytical force 0.0092779511 0.0137739189 -23.0364706916 -0.0092779511 -0.0137739189 23.0364706916 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 55 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3976 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3976 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4052 -------------------------------- rotation 2 24 translation 1 analytical force -0.1126749366 -0.0653098494 -23.1300628343 0.1126749366 0.0653098494 23.1300628343 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 56 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4052 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4052 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9875 Reaction field energy -87.4002 -------------------------------- rotation 2 25 translation 1 analytical force -0.3654632045 0.1782834060 -23.1535678348 0.3654632045 -0.1782834060 23.1535678348 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 57 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4002 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4002 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.3850 -------------------------------- rotation 2 26 translation 1 analytical force 0.0136131135 0.0430549979 -22.9700447505 -0.0136131135 -0.0430549979 22.9700447505 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 58 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3850 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3850 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4309 -------------------------------- rotation 2 27 translation 1 analytical force -0.2165390119 0.2204545901 -23.3113524714 0.2165390119 -0.2204545901 23.3113524714 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 59 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4309 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4309 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4117 -------------------------------- rotation 2 28 translation 1 analytical force -0.0253298622 0.3597274620 -23.1410723893 0.0253298622 -0.3597274620 23.1410723893 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 60 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4117 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4117 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4312 -------------------------------- rotation 2 29 translation 1 analytical force 0.0129037802 0.0608113080 -23.3488097053 -0.0129037802 -0.0608113080 23.3488097053 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 61 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4312 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4312 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.3896 -------------------------------- rotation 2 30 translation 1 analytical force -0.0978668664 -0.0202680534 -22.9709262576 0.0978668664 0.0202680534 22.9709262576 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 62 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3896 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3896 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4346 -------------------------------- rotation 2 31 translation 1 analytical force 0.2943489366 0.0795888620 -23.3511854544 -0.2943489366 -0.0795888620 23.3511854544 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 63 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4346 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4346 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.3954 -------------------------------- rotation 2 32 translation 1 analytical force 0.0803824871 0.1760632452 -23.0755186571 -0.0803824871 -0.1760632452 23.0755186571 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 64 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3954 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3954 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.3978 -------------------------------- rotation 3 1 translation 1 analytical force 0.2331327074 -0.0849425280 -22.9937873246 -0.2331327074 0.0849425280 22.9937873246 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 65 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3978 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3978 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.3976 -------------------------------- rotation 3 2 translation 1 analytical force 0.0205273845 -0.0180781475 -23.0286786505 -0.0205273845 0.0180781475 23.0286786505 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 66 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3976 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3976 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.3837 -------------------------------- rotation 3 3 translation 1 analytical force 0.0748862629 -0.1598181777 -22.9258291620 -0.0748862629 0.1598181777 22.9258291620 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 67 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3837 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3837 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.3822 -------------------------------- rotation 3 4 translation 1 analytical force 0.0543077203 -0.1464385057 -22.9012292112 -0.0543077203 0.1464385057 22.9012292112 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 68 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3822 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3822 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.3741 -------------------------------- rotation 3 5 translation 1 analytical force 0.1669038494 -0.2580140599 -22.8067349978 -0.1669038494 0.2580140599 22.8067349978 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 69 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3741 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3741 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.3950 -------------------------------- rotation 3 6 translation 1 analytical force 0.2027997994 -0.3427520365 -23.0270355617 -0.2027997994 0.3427520365 23.0270355617 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 70 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3950 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3950 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4063 -------------------------------- rotation 3 7 translation 1 analytical force -0.2441828297 -0.0775761654 -23.0782344902 0.2441828297 0.0775761654 23.0782344902 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 71 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4063 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4063 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.3963 -------------------------------- rotation 3 8 translation 1 analytical force -0.0109142156 0.1309877931 -23.0123812528 0.0109142156 -0.1309877931 23.0123812528 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 72 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3963 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3963 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.3819 -------------------------------- rotation 3 9 translation 1 analytical force 0.0005007346 0.1388359704 -22.9144544896 -0.0005007346 -0.1388359704 22.9144544896 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 73 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3819 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3819 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.3874 -------------------------------- rotation 3 10 translation 1 analytical force -0.1558660614 0.0637128143 -22.9169327820 0.1558660614 -0.0637128143 22.9169327820 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 74 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3874 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3874 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4133 -------------------------------- rotation 3 11 translation 1 analytical force -0.0073575837 -0.0124441728 -23.2445238551 0.0073575837 0.0124441728 23.2445238551 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 75 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4133 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4133 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4155 -------------------------------- rotation 3 12 translation 1 analytical force -0.3724141665 -0.2453093852 -23.1890777467 0.3724141665 0.2453093852 23.1890777467 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 76 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4155 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4155 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.3838 -------------------------------- rotation 3 13 translation 1 analytical force -0.0706093560 0.1610562775 -22.9285084101 0.0706093560 -0.1610562775 22.9285084101 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 77 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3838 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3838 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.3832 -------------------------------- rotation 3 14 translation 1 analytical force 0.0858362973 0.1223449434 -22.9001916186 -0.0858362973 -0.1223449434 22.9001916186 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 78 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3832 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3832 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4074 -------------------------------- rotation 3 15 translation 1 analytical force 0.0924888810 0.0559178735 -23.0940518027 -0.0924888810 -0.0559178735 23.0940518027 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 79 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4074 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4074 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4217 -------------------------------- rotation 3 16 translation 1 analytical force 0.0846030852 -0.0969573685 -23.2792493579 -0.0846030852 0.0969573685 23.2792493579 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 80 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4217 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4217 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.3929 -------------------------------- rotation 3 17 translation 1 analytical force 0.1669602396 0.0635580568 -22.9573641940 -0.1669602396 -0.0635580568 22.9573641940 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 81 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3929 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3929 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4051 -------------------------------- rotation 3 18 translation 1 analytical force 0.0116971883 0.0318991502 -23.1218211835 -0.0116971883 -0.0318991502 23.1218211835 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 82 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4051 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4051 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4093 -------------------------------- rotation 3 19 translation 1 analytical force -0.0637184017 -0.0230165363 -23.1150830133 0.0637184017 0.0230165363 23.1150830133 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 83 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4093 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4093 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4293 -------------------------------- rotation 3 20 translation 1 analytical force -0.1334638646 0.1920009086 -23.2818576138 0.1334638646 -0.1920009086 23.2818576138 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 84 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4293 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4293 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4257 -------------------------------- rotation 3 21 translation 1 analytical force -0.0438481711 0.0658234503 -23.3216536586 0.0438481711 -0.0658234503 23.3216536586 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 85 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4257 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4257 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4305 -------------------------------- rotation 3 22 translation 1 analytical force -0.5031881030 -0.0065228819 -23.3430267296 0.5031881030 0.0065228819 23.3430267296 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 86 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4305 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4305 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4077 -------------------------------- rotation 3 23 translation 1 analytical force -0.0205780157 0.0591113105 -23.1385126787 0.0205780157 -0.0591113105 23.1385126787 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 87 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4077 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4077 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.3950 -------------------------------- rotation 3 24 translation 1 analytical force 0.0171371746 -0.0654985492 -23.0488308599 -0.0171371746 0.0654985492 23.0488308599 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 88 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3950 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3950 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4108 -------------------------------- rotation 3 25 translation 1 analytical force 0.1747030768 0.1224140395 -23.1227336331 -0.1747030768 -0.1224140395 23.1227336331 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 89 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4108 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4108 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4198 -------------------------------- rotation 3 26 translation 1 analytical force -0.0068301772 0.0473174404 -23.2345646800 0.0068301772 -0.0473174404 23.2345646800 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 90 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4198 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4198 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.3788 -------------------------------- rotation 3 27 translation 1 analytical force -0.0252256538 0.3183238161 -22.9228469819 0.0252256538 -0.3183238161 22.9228469819 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 91 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3788 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3788 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.3947 -------------------------------- rotation 3 28 translation 1 analytical force 0.1138327650 0.0284827980 -22.9993946251 -0.1138327650 -0.0284827980 22.9993946251 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 92 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.3947 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.3947 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4040 -------------------------------- rotation 3 29 translation 1 analytical force 0.0413926413 -0.1246146257 -23.1563479939 -0.0413926413 0.1246146257 23.1563479939 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 93 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4040 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4040 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9877 Reaction field energy -87.4136 -------------------------------- rotation 3 30 translation 1 analytical force 0.0791666720 -0.0021989049 -23.1358859914 -0.0791666720 0.0021989049 23.1358859914 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 94 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4136 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4136 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4045 -------------------------------- rotation 3 31 translation 1 analytical force -0.0350475434 -0.0183673531 -23.1022489006 0.0350475434 0.0183673531 23.1022489006 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 95 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4045 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4045 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Total surface charge -0.9876 Reaction field energy -87.4339 -------------------------------- rotation 3 32 translation 1 analytical force -0.0817836074 0.1337160231 -23.3602960773 0.0817836074 -0.1337160231 23.3602960773 total analytical force 0.0000000000 0.0000000000 0.0000000000 NSTEP = 96 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -87.4339 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = -87.4339 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Summary of finite-difference force Number of orientations: 96 Mean of analytical force -0.0145473132 0.0097572117 -23.1235608752 0.0145473132 -0.0097572117 23.1235608752 Standard deviation of analytical force 0.1599745423 0.1378360049 0.1596422927 0.1599745423 0.1378360049 0.1596422927 -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Total time 1.30 | Read prm/crd time 0.00 | Force time 1.29 | Bond/Angle/Dihedral 0.00 | Nonbond force 1.29 | PB Nonbond 1.29 | PB NB list 0.00 | PB FD grid 0.03 | PB Sasa 0.01 | PB FD force 1.25 | PB Set linear sys 0.26 | PB Solver 0.97 | PB Direct 0.00 | PB SA srf 0.00 | PB SA arc 0.00 | PB SA arc setup 0.00 | PB exclude 0.00 | PB exmol 0.25 | PB exmol setup 0.08 | PB exmol part a 0.01 | PB exmol part b 0.03 | PB exmol part c 0.01 | PB exmol part d 0.00 | PB exmol part e 0.01 | PB exmol part f 0.00 | PB epsbnd 0.02 | PB epsmap 0.09 | Job began at 13:09:20.932 on 03/29/2012 | Setup done at 13:09:20.934 on 03/29/2012 | Run done at 13:09:22.229 on 03/29/2012 | wallclock() was called 6532 times