[gmx-users] Solvating in a solvent other than water
jalemkul at vt.edu
Mon Sep 21 14:19:26 CEST 2015
On 9/21/15 12:13 AM, Pallavi Banerjee wrote:
> Yes, I should have put up the images.
> I have uploaded two images, one of the expanded box before energy
> minimization and the other after, which shows the formation of blocks. I
> performed an NVT equilibration with this bad, 'block'ed box, and too many
> LINCS warning show up.
> 1. Before minimization:
> 2. After minimization:
Looks like you probably didn't make the molecules whole before replicating the
box; the molecules at the edges look distorted, but it's a bit hard to tell.
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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