[gmx-users] Re: large scale simulation?
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.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users