[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
> 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
> Thanking you,
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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