[gmx-users] Re: large scale simulations
David van der Spoel
spoel at xray.bmc.uu.se
Sat Mar 31 20:19:04 CEST 2012
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.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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