[gmx-users] what is the difference between gmx mdrun and gmx tune_pme
peter.stern at weizmann.ac.il
Fri Sep 15 17:50:11 CEST 2017
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
Also, what is the purpose of -np option in gmx tune_pme? Can someone elucidate?
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