I have located what appears to be an error in the AMBER7 version of
sander. In the file newvel.f, line 58, in subroutine RANVEL, the
following line appears:
BOLTZ = (8.31441D-3/4.814D0)*TEMP0
The conversion factor from joules to calories is incorrect. The line
should, of course, read:
BOLTZ = (8.31441D-3/4.184D0)*TEMP0
Looks like somebody's brain was going faster than their fingers. :)
This bug would cause the system temperature to be consistently too cold
when using the VRAND flag to redraw the velocities at regular intervals.
Cheers,
- John
--
John Chodera <jchodera_at_ugcs.caltech.edu> | Mobile : 415 577-8281
Graduate Group in Biophysics, Dill lab | Lab phone : 415 476-8910
University of California, San Francisco | Lab fax : 415 502-4222
Received on Sat Jan 18 2003 - 01:26:12 PST
