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.
________________________________________________________________________
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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