[gmx-users] what is the difference between gmx mdrun and gmx tune_pme

[Mark Abraham]

Hi,

They do somewhat different things. See parts of
http://manual.gromacs.org/documentation/2016.4/user-guide/mdrun-performance.html#running-mdrun-on-more-than-one-node

Mark

On Fri, Sep 15, 2017 at 5:50 PM Peter Stern <peter.stern at weizmann.ac.il>
wrote:

> http://manual.gromacs.org/programs/gmx-tune_pme.html
>
>
> -----Original Message-----
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:
> gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of Vidya R
> Sent: Friday, September 15, 2017 6:42 PM
> To: gmx-users at gromacs.org
> Subject: [gmx-users] what is the difference between gmx mdrun and gmx
> tune_pme
>
> Hi gromacs users,
>
> What is the difference between gmx mdrun and gmx tune_pme? Which is better
> to use in a cluster (especially when we submit our jobs through qsub
> command?)
>
>
>
>
> Also, what is the purpose of -np option in gmx tune_pme? Can someone
> elucidate?
>
>
> Thanks,
> Viday.R
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