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.
Best,
Mario
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David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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