[gmx-users] RE: gmx-users Digest, Vol 29, Issue 23

[Copps, Jeffrey]

Message: 6
Date: Sun, 10 Sep 2006 18:02:50 -0700
From: David van der Spoel <spoel at xray.bmc.uu.se>
Subject: Re: [gmx-users] TFE .gro files
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Message-ID: <4504B5BA.2050106 at xray.bmc.uu.se>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed

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.

Jeff
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