[gmx-users] energygrps and simulation run time

2010-07-27 Thread Amir Marcovitz 
Hi,

Does the use of energy groups (energygrps) in the *.mdp file may cause some
slow down in the simulation running time?

Thanks,
Amir
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Re: [gmx-users] energygrps and simulation run time

2010-07-27 Thread Justin A. Lemkul 



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.


-Justin



Thanks,
Amir



--


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin


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