********>Bugfix 31: Author: Scott Brozell; based on a sander bug found by John D. Chodera Date: 01/28/03 Programs: gibbs Description: A typo in a units conversion factor makes randomized velocities come out too cold. Fix: apply the following patch to amber6/src/gibbs/veloc.f ------------------------------------------------------------------------------ *** veloc.f 26 Sep 2001 01:21:31 -0000 7.1 --- veloc.f 29 Jan 2003 02:51:57 -0000 *************** *** 52,58 **** 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. --- 52,58 ---- 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