AMBER Archive (2004)

Subject: Re: AMBER: problem with frcmod file

From: James W. Caldwell (jimc_at_stanford.edu)
Date: Thu Feb 26 2004 - 12:45:44 CST

You need a "title" line before the MASS keyword ( a blank line
will do).

jim

On Thu, 2004-02-26 at 10:23, donna j wrote:
> hello Amber users,
> Thanx bill and david ..
> i followed just the way it is given in the tutorial...
> sorry abt the file, while attaching my file to the
> mail it got mangled my file looks like this ,it has
> the column spacing and a line spacing after each
> section...
> what should the problem be then?
>
> Loading parameters: ./frcmod.pcy
> Reading force field mod type file (frcmod)
> Unknown keyword: SH 32.06
> in parameter file.
> Unknown keyword: ZN 65.37
> in parameter file.
> !FATAL ERROR----------------------------------------
> !FATAL: In file [varArray.c], line 127
> !FATAL: Message: PVarArrayIndex: VARARRAY is NULL!
> !ABORTING.
> Abort (core dumped)
>
> My frcmod file is
>
> MASS
> SH 32.06
> ZN 65.37
>
> BOND
> ZN-SH 81.820 2.293
>
> ANGLE
> ZN-SH-C 18.92 111.6
> SH-ZN-SH 49.62 146.5
>
> DIHE
> C-SH-ZN-SH 9 0.0167 0.00 2.000
> C-C-SH-ZN 1 0.0909 0.00 3.000
>
>
> Donna
>
>
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-- 
James W. Caldwell					650-724-5322
Department of Chemistry
Clark Center, S2.2, Rm S294
Stanford University
Stanford, CA 94305-5447

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