********>Bugfix 29: Author: Dave Case Date: 09/17/02 Programs: sander_classic Severity: moderate Description: if you ask for random velocities at the beginning of a sander_classic run, bad things might happen Fix: apply the following patch to amber6/src/sander_classic/sander.f ------------------------------------------------------------------------------ *** sander.f.old Tue Sep 17 12:00:12 2002 --- sander.f Tue Sep 17 11:59:02 2002 *************** *** 626,632 **** INIT = 3 NTX = 1 IF (IMIN.EQ.0) ! * CALL SETVEL(NPM,NRP,NR,NTU,NTX,X(L30),X(L40),X(L35),X(L20), * TEMPI,HEAT,DT,INIT,IG,iscale,scalm) IF (BELLY) CALL BELLYF(NATOM,IX(I62),X(L40)) END IF --- 626,632 ---- INIT = 3 NTX = 1 IF (IMIN.EQ.0) ! * CALL SETVEL(NRP,NR,NTU,NTX,X(L30),X(L40),X(L35),X(L20), * TEMPI,HEAT,DT,INIT,IG,iscale,scalm) IF (BELLY) CALL BELLYF(NATOM,IX(I62),X(L40)) END IF ------------------------------------------------------------------------------ Temporary workarounds: none Files affected: amber6/src/sander_classic/sander.f