[gmx-users] deformation in cnt
jalemkul at vt.edu
Wed Dec 11 16:12:43 CET 2013
On Wed, Dec 11, 2013 at 10:05 AM, Atila Petrosian <atila.petrosian at gmail.com
> Dear Justin
> I built CNT by nano tube modeller. Then, I put protein (fragment model with
> 15 residues) in appropriate distance of CNT manually.
> I used force field parameters from following paper:
> J. Phys. Chem. B 2001, 105, 9980-9987.
Be sure you have implemented the parameters correctly, then do simple
tests: CNT in vacuo, then CNT in water, then CNT + protein, etc.
Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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