[gmx-users] Optimize the cut-off distance and fourierspacing

Mark Abraham mark.j.abraham at gmail.com
Fri Sep 25 16:59:35 CEST 2015


mdrun uses -tunepme by default, which does this. You can learn more about
the theory behind the implementation in the PDF reference manual. There is
also gmx tune_pme to scan a larger range of parameters than mdrun can.


On Fri, Sep 25, 2015 at 4:12 AM Vy Phan <phanvy120690 at gmail.com> wrote:

> Dear All gromacs Users,
> Could you please tell me the way to optimize the cut-off distance and
> fourierspacing on Gromacs 5.0.4 ?
> Thank you so much
> Phan Vy
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