********>Bugfix 30: Author: found by John D. Chodera Date: 01/18/03 Programs: sander Description: A typo in a units conversion factor makes randomized velocities come out too cold. This is especially troublesome if you are using the "vrand" option to periodically re-randomize velocities. Fix: apply the following patch to amber7/src/sander/newvel.f ------------------------------------------------------------------------------ *** newvel.f.old Sat Jan 18 11:12:00 2003 --- newvel.f Sat Jan 18 11:10:55 2003 *************** *** 56,62 **** DIMENSION V(*),WINV(*),ISCR(*),IBEL(*) C ISEED = IG ! BOLTZ = (8.31441D-3/4.814D0)*TEMP0 NTOTAT = NRP C C Clear scratch array; after any velocity is reset, ISCR(I) is set to 1. --- 56,62 ---- DIMENSION V(*),WINV(*),ISCR(*),IBEL(*) C ISEED = IG ! BOLTZ = (8.31441D-3/4.184D0)*TEMP0 NTOTAT = NRP C C Clear scratch array; after any velocity is reset, ISCR(I) is set to 1. ------------------------------------------------------------------------------ Next: apply the following patch to amber7/src/sander_classic/newvel.f ------------------------------------------------------------------------------ *** newvel.f.old Sat Jan 18 11:19:16 2003 --- newvel.f Sat Jan 18 11:20:04 2003 *************** *** 55,61 **** DIMENSION V(*),WINV(*),ISCR(*),IBEL(*) C ISEED = IG ! BOLTZ = (8.31441D-3/4.814D0)*TEMP0 NTOTAT = NRP C C Clear scratch array; after any velocity is reset, ISCR(I) is set to 1. --- 55,61 ---- DIMENSION V(*),WINV(*),ISCR(*),IBEL(*) C ISEED = IG ! BOLTZ = (8.31441D-3/4.184D0)*TEMP0 NTOTAT = NRP C C Clear scratch array; after any velocity is reset, ISCR(I) is set to 1. ------------------------------------------------------------------------------ Temporary workarounds: none