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On 31/03/2012 3:40 PM, Albert wrote:
<blockquote cite="mid:4F768AB1.2080406@gmail.com" type="cite">
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<font size="+1"><font face="Arial">Hi guys:<br>
<br>
thank you very much for your kind comments. Probably the
most effective way is to optimize PME balance as Mark
mentioned. It seems that Mark's methods improved much much
better for the speed. <br>
If possible, could Mark share your experience how did you
optimize the PME balance in Gromacs? Probably each of us can
learn a lot from you.</font></font><br>
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<font size="+1"><font face="Arial"><br>
Shameless plug: <a class="moz-txt-link-freetext" href="http://dx.doi.org/10.1021/ct800016r">http://dx.doi.org/10.1021/ct800016r</a><br>
<br>
The simulations to which I referred earlier did best with 1:1
PME:PP because of the nature of the hardware.<br>
<br>
In practice, you can likely do pretty well with Carsten's
g_tune_pme in the GROMACS tool set.<br>
<br>
Mark<br>
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