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 -- ================================================== 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 [email protected] | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
