[gmx-users] Box volume during dynamics
jalemkul at vt.edu
Mon Jan 12 23:47:27 CET 2015
On 1/12/15 5:44 PM, felipe zapata wrote:
> Hi all,
> I have a simulation using a triclinic box which volume is varying in each
> integration step - is a membrane simulation. I need to follow the change in
> the box volume during the dynamics, How can I get the total volume of the
> box in each integration step? can I get the cell parameters in each
> integration step?
Box vectors are stored in the .edr file. The volume calculation is
straightforward. You will only be able to calculate a volume at an interval of
nstenergy steps, so unless you set that to 1, you can't get a value for every
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
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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