[gmx-users] mdrun cpt

Justin Lemkul jalemkul at vt.edu
Sun Oct 27 16:38:44 CET 2013

On 10/27/13 9:37 AM, Pavan Ghatty wrote:
> Hello All,
> Is there a way to make mdrun put out .cpt file with the same frequency as a
> .xtc or .trr file. From here
> http://www.gromacs.org/Documentation/How-tos/Doing_Restarts I see that we
> can choose how often (time in mins) the .cpt file is written. But clearly
> if the frequency of output of .cpt (frequency in mins) and .xtc (frequency
> in simulation steps) do not match, it can create problems during analysis;
> especially in the event of frequent crashes. Also, I am not storing .trr
> file since I dont need that precision.
> I am using Gromacs 4.6.1.

What problems are you experiencing?  There is no need for .cpt frequency to be 
the same as .xtc frequency, because any duplicate frames should be handled 
elegantly when appending.



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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