[gmx-users] Simulation of Carbon nanotube

[Justin Lemkul]

On 6/14/17 12:28 PM, Nikhil Maroli wrote:
> Dear All,
> 
> 
> 
> I wanted to simulate a system with Cyclic peptide nanotube and Carbon
> Nanotubes. Earlier, I used charmm36 for CPN simulations in water and
> lipids, how can I simulate a system with both CPN and CNT? Charmm36 or is
> there any other ff and server for the parameters.
> 
> 

A CNT topology is simple - all the C atoms are the same aromatic type and 
they're uncharged unless the CNT is functionalized in some way.  gmx x2top can 
build the topology.

-Justin

-- 
==================================================

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
http://mackerell.umaryland.edu/~jalemkul

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