[gmx-users] Charmm27 forcefield parameters for carbon nanotubes

Justin Lemkul jalemkul at vt.edu
Fri Nov 6 14:13:46 CET 2015

On 11/6/15 5:21 AM, Sanchaita Rajkhowa wrote:
> Dear all,
>       I am trying to simulate a carbon nano-tube using CHARMM27 forcefield
> but I can't get it right. I have been following the "modeling carbon
> nano-tubes with gromacs" (http://chembytes.wikidot.com/grocnt) but it is
> done using opls-aa forcefield.  I have tried in a similar way but is having
> difficulty in getting the charmm27 forcefield parameters for carbon
> nanotubes. If somebody has done such kind of simulation, kindly share the
> parameters.

My best guess is that everything has an atom type of CA (aromatic carbon) and 
all the bonded parameters are already there.  Whether or not this is a 
reasonable representation of a CNT, I'm not prepared to say.



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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