On Thu, Jan 31, 2002, Margaret Cheung wrote:
>
> The following is my input file for
> sander_classic of AMBER6. Thank you very much.
[Problem was that the velocities were not being saved to the archive file.]
Yes, you have found a bug...I guess people don't save velocities
very often.
In runmd.f, look for the following code:
C
C Velocity archive:
C
c IF (NTWV.GT.0 .AND. NTWV.LE.NTWVM) THEN changed 9/95 -- dap
IF (NTWV.GT.0 .and. nstep.ge.ntwvm) THEN
IF (NTWV.LE.NTWVM .AND. MOD(NSTEP,NTWV).EQ.0) <= wrong!
+ CALL CORPAC(V,NRX0,NRX,13,LOUTFM)
ENDIF
Replace the line labelled "wrong!" above with:
IF (MOD(NSTEP,NTWV).EQ.0)
(You can compare this logic with that used for the coordinate and energy
archives.)
Recompile sander_classic and you should be OK.
Thanks for bringing this to our attention.
...regards....dac
--
==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Thu Jan 31 2002 - 22:43:51 PST
