On Mon, Sep 16, 2002, Giovanni Fossati wrote:
>
> while compiling on IBM-AIX, I have just noticed a possible error in
> sander_classic/sander.f (amber6). There are two calls to SETVEL, and the
> second calls it with one too many argument.
> These are the definition and the calls.
>
> dynlib.f
> SUBROUTINE SETVEL(NRP,NR,NTU,NTX,X,V,F,WINV,
> + TEMPI,HEAT,DT,INIT,IG,iscale,scalm)
>
> sander.f
> CALL SETVEL( NRP,NR,NTU,NTX,X(L30),X(L40),X(L35),X(L20),
> + TEMPI,HEAT,DT,INIT,IG,iscale,scalm)
>
> * CALL SETVEL(NPM,NRP,NR,NTU,NTX,X(L30),X(L40),X(L35),X(L20),
> * TEMPI,HEAT,DT,INIT,IG,iscale,scalm)
>
>
This does indeed seem to be an error, and could lead to unpredictable
results if you tried to set random velocities at the beginning of an MD
run. I've posted a bug-fix to the Amber web site.
Thanks for pointing this out.....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 Tue Sep 17 2002 - 12:18:38 PDT
