[gmx-users] Box volume during dynamics

Justin Lemkul 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 
integration step.



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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