On 10/13/16 9:50 AM, Tushar Ranjan Moharana wrote:
I have extended my simulation from 6 ns to 20 ns. Now I want to rerun to
calculate energy between various energy groups. I have 2 xtc files one
having first 6ns and one with 14 ns (7th to 20th) (Even though I used
append during mdrun). My doubts are:
1) What will be the mdp option for nsteps, if I want to rerun only the
Shouldn't matter, but it's simple to calculate. time / dt = number of steps.
2) Can I combine them to get a continuous xtc file.
That's what trjcat is for.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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