[gmx-users] Temperature range for Gromacs (OPLS)
David van der Spoel
spoel at xray.bmc.uu.se
Mon Dec 17 11:19:14 CET 2007
> Dear All,
> I wish to know that at what temperature range the Gromacs OPLS-AA
> parameters are valid? I couldn't find any such information. If anyone
> has some idea regarding the lower and upper limit of temperature range
> within which the calculations can be done. Since I think that parameters
> are temperature dependent, so till what temperature will the usage be
> fine for the default parameters with OPLS force field.
> Thanking you in advance,
Hard to tell, you typically get this kind of question from referees. It
is probably good to test some simple systems. People use it below
freezing and above boiling temperature.
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David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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