On Wed, Dec 11, 2013 at 10:05 AM, Atila Petrosian <atila.petros...@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

-- 

==========================================

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

jalem...@outerbanks.umaryland.edu | (410) 706-7441


==========================================
-- 
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 gmx-users-requ...@gromacs.org.

Reply via email to