AMBER Archive (2002)

Subject: Re: question regarding ntwv.

From: David Case (case_at_scripps.edu)
Date: Fri Feb 01 2002 - 00:43:51 CST

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 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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