[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

Monika wrote:
> 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,
> Regards,
> Monika.

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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