c c c ################################################### c ## COPYRIGHT (C) 2000 by Jay William Ponder ## c ## All Rights Reserved ## c ################################################### c c ############################################################## c ## ## c ## mdstuf.i -- control of molecular dynamics trajectory ## c ## ## c ############################################################## c c c nfree total number of degrees of freedom for a system c irest steps between removal of COM inertia (0=no removal) c bmnmix mixing coefficient for use with Beeman integrator c dorest logical flag to remove center of mass inertia c velsave logical flag to save velocity vector components c frcsave logical flag to save force vector components c uindsave logical flag to save induced atomic dipoles c integrate type of molecular dynamics integration algorithm c c integer nfree,irest integer bmnmix logical dorest logical velsave logical frcsave logical uindsave character*11 integrate common /mdstuf/ nfree,irest,bmnmix,dorest,velsave,frcsave, & uindsave,integrate