[gmx-users] Simulation of Carbon nanotube

[Justin Lemkul]

On 6/22/17 8:31 AM, Nikhil Maroli wrote:
> Thanks,
> I have given the image of the system in the below link.
> 
> I thought if I can get Topology and Parameters for CNT alone would be
> better to go with Charmm-gui. Since I can treat CNT as ligand and upload
> the parameters will work with the server so in this aspects any suggestion?
> like how to get those parameters for CNT? Sorry, it is somewhat out of
> GROMACS question.
> 
> https://drive.google.com/file/d/0BxaQk_pcR9vicWdDdWV1T0YwTUE/view?usp=sharing
> 

I understand what you're doing, I'm just not sure it's worth the effort to try 
to convert topology and parameter information to CHARMM format (especially if 
you're not familiar with it) for a periodic molecule (which I honestly don't 
know if CHARMM will handle correctly).

-Justin

-- 
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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

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