AMBER Archive (2004)

Subject: Re: AMBER: problem with frcmod file

From: donna j (donna_80_j_at_yahoo.com)
Date: Sun Feb 29 2004 - 13:43:24 CST

hi jim
thanx..there was no blank 1st line ..my file is
running without errors now
thank u
Donna

--- "James W. Caldwell" <jimc_at_stanford.edu> wrote:
> 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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>
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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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