On 2012-03-31 17:26, Dr. Vitaly V. Chaban wrote:
thank you very much for your kind comments. Probably the most
effective way is to optimize PME balance as Mark mentioned. It seems
The "most effective way" to get very quick simulations of the large
systems is to avoid PME....
But you get what you pay for...
It is up to the researcher to ensure good accuracy anyway.
Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
Univ. Rochester, Rochester, New York 14627-0216
THE UNITED STATES OF AMERICA
--
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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