Re: question regarding ntwv.

From: David Case <>
Date: Thu 31 Jan 2002 22:43:51 -0800

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 Velocity archive:
c IF (NTWV.GT.0 .AND. NTWV.LE.NTWVM) THEN changed 9/95 -- dap
         IF (NTWV.GT.0 .and. THEN
            IF (NTWV.LE.NTWVM .AND. MOD(NSTEP,NTWV).EQ.0) <= wrong!

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

Recompile sander_classic and you should be OK.

Thanks for bringing this to our attention.


David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
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Received on Thu Jan 31 2002 - 22:43:51 PST
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