Date: Thu, 31 Jan 2002 22:43:51 -0800
From: David Case
Subject: Re: question regarding ntwv.

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