[gmx-users] Re: large scale simulation?

Mark Abraham Mark.Abraham at anu.edu.au
Sat Mar 31 06:46:09 CEST 2012

On 31/03/2012 3:40 PM, Albert wrote:
> Hi guys:
>   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.
>   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.

Shameless plug: http://dx.doi.org/10.1021/ct800016r

The simulations to which I referred earlier did best with 1:1 PME:PP 
because of the nature of the hardware.

In practice, you can likely do pretty well with Carsten's g_tune_pme in 
the GROMACS tool set.

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