[gmx-users] deformation in cnt

[Justin Lemkul]

On Wed, Dec 11, 2013 at 10:05 AM, Atila Petrosian <atila.petrosian at gmail.com
> wrote:

> 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

-- 

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

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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