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
--
==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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