[gmx-users] rectangular box: pressure coupling scaling

[Justin Lemkul]

On 6/14/17 11:47 AM, Johannes Wagner wrote:
> I have a question regarding box vector scaling for isotropic pressure coupling. If I have a rectangular, non-cubic box with isotropic coupling, how are the box vectors scaled? Are they all scaled by the same factor? Or could the box be heavily distorted if, say, I have a polymer in it and pull all polymers on two sides?
> 

The scaling factors are the same in all dimensions.  The box will only distort 
if you're using anisotropic pressure coupling.

-Justin

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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
http://mackerell.umaryland.edu/~jalemkul

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