c c c ################################################### c ## COPYRIGHT (C) 2001 by Jay William Ponder ## c ## All Rights Reserved ## c ################################################### c c ############################################################## c ## ## c ## rgddyn.i -- velocities and momenta for rigid body MD ## c ## ## c ############################################################## c c c xcmo x-component from each atom to center of rigid body c ycmo y-component from each atom to center of rigid body c zcmo z-component from each atom to center of rigid body c vcm current translational velocity of each rigid body c wcm current angular velocity of each rigid body c lm current angular momentum of each rigid body c vc half-step translational velocity for kinetic energy c wc half-step angular velocity for kinetic energy c linear logical flag to mark group as linear or nonlinear c c real*8 xcmo,ycmo,zcmo real*8 vcm,wcm real*8 lm,vc,wc logical linear common /rgddyn/ xcmo(maxatm),ycmo(maxatm),zcmo(maxatm), & vcm(3,maxgrp),wcm(3,maxgrp),lm(3,maxgrp), & vc(3,maxgrp),wc(3,maxgrp),linear(maxgrp)