[gmx-users] Realistic water simulation
David van der Spoel
spoel at xray.bmc.uu.se
Wed Nov 25 16:16:36 CET 2015
On 25/11/15 13:02, Mario Fernández Pendás wrote:
> Dear All,
> Is it realistic to perform simulations of a SPC water system consisting on
> 864 elements. Should I increase the size?
> The force field used is OPLS-AA/L.
quite realistic but far from perfect. Read the literature!
I assume you mean TIP4P or TIP3P. TIP4P, in particular in one of the
later incarnations /Ew or /2005 is probably superior and still cheap.
> Thank you very much.
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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