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<TITLE>RE: gmx-users Digest, Vol 29, Issue 23</TITLE>
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<P><FONT SIZE=2>Message: 6<BR>
Date: Sun, 10 Sep 2006 18:02:50 -0700<BR>
From: David van der Spoel <spoel@xray.bmc.uu.se><BR>
Subject: Re: [gmx-users] TFE .gro files<BR>
To: Discussion list for GROMACS users <gmx-users@gromacs.org><BR>
Message-ID: <4504B5BA.2050106@xray.bmc.uu.se><BR>
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Copps, Jeffrey wrote:<BR>
><BR>
> Hello all,<BR>
><BR>
> Does anyone have TFE (trifluoroethanol) .gro files that they might<BR>
> be willing to share? Or, barring that, can anyone tell me how to create<BR>
> a solvent .gro file?<BR>
><BR>
> Much thanks,<BR>
><BR>
> Jeff Copps<BR>
><BR>
><BR>
> ------------------------------------------------------------------------<BR>
><BR>
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how about the united atom one in the share/gromacs/top directory?<BR>
otherwise, use prodrg followed by genconf and pressure coupled MD.<BR>
<BR>
--<BR>
David.<BR>
<BR>
Unfortunately, unless it's under some unintuitive filename, it's missing from my share/top directory.<BR>
<BR>
Jeff<BR>
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