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

[David van der Spoel]

Copps, Jeffrey wrote:
> 
> 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.
> 


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
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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