c c c ################################################### c ## COPYRIGHT (C) 1997 by Jay William Ponder ## c ## All Rights Reserved ## c ################################################### c c ############################################################ c ## ## c ## group.i -- partitioning of system into atom groups ## c ## ## c ############################################################ c c c grpmass total mass of all the atoms in each group c wgrp weight for each set of group-group interactions c ngrp total number of atom groups in the system c kgrp contiguous list of the atoms in each group c igrp first and last atom of each group in the list c grplist number of the group to which each atom belongs c use_group flag to use partitioning of system into groups c use_intra flag to include only intragroup interactions c use_inter flag to include only intergroup interactions c c integer ngrp,kgrp integer igrp,grplist real*8 grpmass,wgrp logical use_group logical use_intra logical use_inter common /group/ grpmass(maxgrp),wgrp(0:maxgrp,0:maxgrp),ngrp, & kgrp(maxatm),igrp(2,0:maxgrp),grplist(maxatm), & use_group,use_intra,use_inter