[gmx-users] Temperature range for Gromacs (OPLS)

David van der Spoel spoel at xray.bmc.uu.se
Mon Dec 17 11:59:31 CET 2007

Monika wrote:
> Hello!!
> I have asked this question since I want to do simulation at 480K to look 
> for high-temperature behavior. Will it be correct if I simulate at this 
> temperature??
> Thanking you,
> Regards,
> Monika
It depends on the system (which you do not mention). The FF is made for 
room temperature, but most people do not hesitate to simulate at high 
temperature. Whether observed properties correspond to the temerpature 
you use is another question (likely not), since e.g. boiling and 
freezing temperatures of water are not reproduced in simulations.

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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