Amber12 Module: addles set up Locally Enhanced Sampling topology add_les> file rprm name=(water.top) read The following unit number was assigned 26 | New format PARM file being parsed. | Version = 1.000 Date = 09/01/05 Time = 12:29:35 Checking topology sizes against compiled limits Checking topology sizes against compiled limits add_les> file rcrd name=(water.crd) read The following unit number was assigned 27 urcrd: 27 Coordinates only from unit 27 SPF Reading coordinates from input file add_les> file wprm name=(h2o_les.top) wovr The following unit number was assigned 28 add_les> file wcrd name=(h2o_les.crd) wovr The following unit number was assigned 29 add_les> action add_les> ~ use original mass add_les> omas All masses will be left at initial values add_les> ~ make 8 copies of atom 1--3 add_les> space numc=8 pick #prt 1 3 done picking from 3 particles Picked 3 particles Making 8 copies there were 3 particles; currently 24 particles there were 3 nbonh bonds, now there are 24 there were 0 nbona bonds, now there are 0 there were 0 nbper bonds, now there are 0 there were 1 ntheth angles, now there are 8 there were 0 ntheta angles, now there are 0 there were 0 ngper angles, now there are 0 there were 0 nphih torsions, now there are 0 there were 0 nphia torsions, now there are 0 there were 0 ndper torsions, now there are 0 processing exclusion list finished creating LES subspace Checking topology sizes against compiled limits add_les> *EOD Finished reading subspace definitions. Looking for unique atom and covalent types 1 1 1.63300000000000 0.000000000000000E+000 2 1.63300000000000 0.000000000000000E+000 2 3 1.01200000000000 66.1975000000000 4 1.01200000000000 529.580000000000 bond with hydrogen: 4 There were 2 bond types, now there are 4 There were 1 angle types, now there are 2 There were 0 dihedral types, now there are 0 There were 2 atom typesNow there are 2 MAX # ATOMS IN A SINGLE RESIDUE = 24 ATOM origpt Writing coordinates to output file Successful completion of ADDLES