XPLOR-NIH version 2.9.5 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: [unknown] on: x86/Linux at: 04-Jun-04 10:27:08 X-PLOR>remark CODETEST X-PLOR>remark ======== X-PLOR>remark X-PLOR>remark test for parameter lookup X-PLOR>remark Axel Brunger, 14-AUG-84 X-PLOR> X-PLOR> X-PLOR>parameter PARRDR> BOND A B 100.0 1.0 PARRDR> BOND D C 200.0 2.0 PARRDR> PARRDR> ANGLE A B C 50.0 100.0 PARRDR> ANGLE A B D 60.0 120.0 PARRDR> PARRDR> PARRDR> DIHEDRAL A B C D 80.0 3 0.0 PARRDR> PARRDR> DIHEDRAL A B C E 70.0 1 0.0 ! PARRDR> DIHEDRAL A B C E 40.0 0 0.0 ! {* double *} PARRDR> PARRDR> DIHEDRAL X F G X 30.0 4 180.0 {* wildcard *} PARRDR> PARRDR> PARRDR> IMPROPER A B C D 80.0 0 120.0 PARRDR> PARRDR> IMPROPER A B C E 70.0 0 120.0 ! PARRDR> IMPROPER A B C E 40.0 0 120.0 ! {* double *} PARRDR> PARRDR> IMPROPER F X X G 30.0 2 -90.0 ! {* wildcards *} PARRDR> IMPROPER X H I J 10.0 0 180.0 ! PARRDR> IMPROPER X X K L 20.0 3 180.0 ! PARRDR> IMPROPER X M N X 30.0 0 180.0 ! PARRDR> PARRDR> NONBONDED A 0.1 1.0 0.1 1.0 PARRDR> NONBONDED B 0.1 1.0 0.1 1.0 PARRDR> NONBONDED C 0.1 1.0 0.1 1.0 PARRDR> NONBONDED D 0.1 1.0 0.1 1.0 PARRDR> NONBONDED E 0.1 1.0 0.1 1.0 PARRDR> NONBONDED F 0.1 1.0 0.1 1.0 PARRDR> NONBONDED G 0.1 1.0 0.1 1.0 PARRDR> NONBONDED H 0.1 1.0 0.1 1.0 PARRDR> NONBONDED I 0.1 1.0 0.1 1.0 PARRDR> NONBONDED J 0.1 1.0 0.1 1.0 PARRDR> NONBONDED K 0.1 1.0 0.1 1.0 PARRDR> NONBONDED L 0.1 1.0 0.1 1.0 PARRDR> NONBONDED M 0.1 1.0 0.1 1.0 PARRDR> NONBONDED N 0.1 1.0 0.1 1.0 PARRDR> PARRDR> AEXP 4 PARRDR> REXP 6 PARRDR> HAEX 4 PARRDR> AAEX 2 PARRDR> HBOND A B -3.00 3.0 PARRDR> HBOND D C -2.00 2.0 PARRDR> HBOND A C -3.00 3.0 PARRDR> HBOND D B -2.00 2.0 PARRDR>end !parameter X-PLOR> X-PLOR>rtf RTFRDR> residue test RESIDUE> atom a type=a charge=0.0 mass=1.0 end RESIDUE> atom b type=b charge=0.0 mass=1.0 end RESIDUE> atom c type=c charge=0.0 mass=1.0 end RESIDUE> atom d type=d charge=0.0 mass=1.0 end RESIDUE> atom e type=e charge=0.0 mass=1.0 end RESIDUE> atom f type=f charge=0.0 mass=1.0 end RESIDUE> atom g type=g charge=0.0 mass=1.0 end RESIDUE> atom h type=h charge=0.0 mass=1.0 end RESIDUE> atom i type=i charge=0.0 mass=1.0 end RESIDUE> atom j type=j charge=0.0 mass=1.0 end RESIDUE> atom k type=k charge=0.0 mass=1.0 end RESIDUE> atom l type=l charge=0.0 mass=1.0 end RESIDUE> atom m type=m charge=0.0 mass=1.0 end RESIDUE> atom n type=n charge=0.0 mass=1.0 end RESIDUE> RESIDUE> bond a b RESIDUE> bond c d !permutation RESIDUE> RESIDUE> angle c b a !permutation RESIDUE> angle a b d RESIDUE> RESIDUE> RESIDUE> dihedral d c b a !permutation RESIDUE> RESIDUE> dihedral a b c e ! RESIDUE> dihedral a b c e ! {* double *} RESIDUE> RESIDUE> dihedral a f g b {* WILDCARD-match *} RESIDUE> RESIDUE> RESIDUE> improper d c b a !permutation RESIDUE> RESIDUE> improper a b c e ! RESIDUE> improper a b c e ! {* DOUBLE *} RESIDUE> RESIDUE> improper f a b g ! {* WILDCARD-match *} RESIDUE> improper a h i j ! RESIDUE> improper a b k l ! RESIDUE> improper a m n b ! RESIDUE> acceptor b f RESIDUE> acceptor c g RESIDUE> donor e a RESIDUE> donor i d RESIDUE> end RTFRDR>end !rtf X-PLOR> X-PLOR>segment SEGMENT> name=test SEGMENT> molecule number=1 name=test end SEGMENT>end SEGMNT: 1 residues were inserted into segment "TEST" XPLOR: current counts (number in parenthesis is maximum) NATOM= 14(MAXA= 200) NBOND= 2(MAXB= 100) NTHETA= 2(MAXT= 100) NGRP= 1(MAXGRP= 100) NPHI= 4(MAXP= 100) NIMPHI= 7(MAXIMP= 100) NDON= 2(MAXPAD= 100) NACC= 2(MAXPAD= 100) NNB= 0(MAXNB= 0) X-PLOR> X-PLOR>coor COOR> natoms=14 COOR> 1 TEST A 0.0 0.0 2.0 TEST 1 0.0 X-PLOR> X-PLOR>parameter PARRDR> nbonds end PARRDR> hbonds acut=160.0 end PARRDR>end X-PLOR> X-PLOR>energy end MAKINB: mode 5 found 2 exclusions, 0 interactions(1-4) and 2 GB exclusions %atoms "TEST-1 -TEST-B " and "TEST-1 -TEST-F " only 1.41 A apart %atoms "TEST-1 -TEST-B " and "TEST-1 -TEST-H " only 1.41 A apart %atoms "TEST-1 -TEST-C " and "TEST-1 -TEST-E " only 1.00 A apart %atoms "TEST-1 -TEST-D " and "TEST-1 -TEST-F " only 1.00 A apart %atoms "TEST-1 -TEST-D " and "TEST-1 -TEST-J " only 1.00 A apart %atoms "TEST-1 -TEST-E " and "TEST-1 -TEST-F " only 1.00 A apart %atoms "TEST-1 -TEST-F " and "TEST-1 -TEST-J " only 1.41 A apart %atoms "TEST-1 -TEST-G " and "TEST-1 -TEST-H " only 1.00 A apart %atoms "TEST-1 -TEST-G " and "TEST-1 -TEST-I " only 1.00 A apart %atoms "TEST-1 -TEST-J " and "TEST-1 -TEST-K " only 1.41 A apart %atoms "TEST-1 -TEST-K " and "TEST-1 -TEST-L " only 1.41 A apart %atoms "TEST-1 -TEST-L " and "TEST-1 -TEST-M " only 1.41 A apart %atoms "TEST-1 -TEST-M " and "TEST-1 -TEST-N " only 1.00 A apart HBONDS: allocating space for 4 h-bond interactions. HBONDS: 0 distance exclusions and 0 angle exclusions HBONDS: 0 fixed h-bonds, currently 4 h-bonds present --------------- cycle= 1 -------------------------------------------------- | Etotal =1025.027 grad(E)=144.438 E(BOND)=217.157 E(ANGL)=22.105 | | E(DIHE)=420.373 E(IMPR)=365.797 E(VDW )=-0.405 E(ELEC)=0.000 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>stop HEAP: maximum use= 897744 current use= 868017 X-PLOR: total CPU time= 0.1300 s X-PLOR: entry time at 10:27:08 04-Jun-04 X-PLOR: exit time at 10:27:08 04-Jun-04