[gmx-users] energygrps and simulation run time

Justin A. Lemkul jalemkul at vt.edu
Tue Jul 27 18:21:03 CEST 2010

Amir Marcovitz wrote:
> Hi,
> Does the use of energy groups (energygrps) in the *.mdp file may cause 
> some slow down in the simulation running time?

Certainly not in the case of just a few groups.  If you have tons of energy 
terms to write, then it's possible that the disk I/O is causing some lag.  This 
will also depend on the frequency with which you're writing these terms.


> Thanks,
> Amir


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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