[gmx-users] mdrun cpt
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.
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
More information about the gromacs.org_gmx-users