Copps, Jeffrey wrote:
Message: 6
Date: Sun, 10 Sep 2006 18:02:50 -0700
From: David van der Spoel <[EMAIL PROTECTED]>
Subject: Re: [gmx-users] TFE .gro files
To: Discussion list for GROMACS users <gmx-users@gromacs.org>
Message-ID: <[EMAIL PROTECTED]>
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Copps, Jeffrey wrote:
>
> Hello all,
>
> Does anyone have TFE (trifluoroethanol) .gro files that they might
> be willing to share? Or, barring that, can anyone tell me how to create
> a solvent .gro file?
>
> Much thanks,
>
> Jeff Copps
>
>
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how about the united atom one in the share/gromacs/top directory?
otherwise, use prodrg followed by genconf and pressure coupled MD.
--
David.
Unfortunately, unless it's under some unintuitive filename, it's missing
from my share/top directory.
sorry can't find it anymore..
then you'll have to go the second route.
Jeff
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David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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