[gmx-users] time evaluation of dimensions of the simulation cell
jalemkul at vt.edu
Wed Oct 9 15:10:52 CEST 2013
On 10/9/13 9:09 AM, Atila Petrosian wrote:
> Dear gromacs usres
> I am doing simulation of lipid bilayer.
> I did 2 steps: 1) energy minimization, 2) equilibration.
> Before production run, I want to monitor dimensions of the simulation cell
> to test the stability of the simulation.
> On the other hands, I want to plot dimensions of the simulation cell as a
> function of time.
> What tool of gromacs is appropriate for obtaining time evaluation of
> dimensions of the simulation cell? How to do this?
Box vectors are stored in the .edr file.
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
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