[gmx-users] Re: large scale simulations

[David van der Spoel]

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