Re: [AMBER] use of packmol in amber

From: case <>
Date: Mon, 13 Dec 2010 07:43:29 -0500

On Mon, Dec 13, 2010, subrata paul wrote:
> We make a pdb file for 10 trehalose and 1000 water molecules(cubic box) by
> PACKMOL. we use ter card in packmol.
> >From that pdb file we make top and crd file in XLEAP (amber10).
> Then we tried for initial minimization
> *
> *&cntrl
> imin=1,
> maxcyc=500,
> ncyc=250,
> ntb=1,
> ntr=0,
> cut=15.0
> /
> but the output file is not created.

We need more information. First, the *exact* input file; if you really have
"*&cntrl" in your file, then it won't work. Second, the command line you
used. Third, what happened? (e.g. you immediately got a new prompt; there
was some message on the command line, etc.)

Not getting any output at all probably has nothing to do with packmol. Do
other Amber jobs run correctly?


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Received on Mon Dec 13 2010 - 05:00:02 PST
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