[gmx-users] How to do Monte Carlo in gmx

[Justin Lemkul]

On 4/14/14, 10:20 AM, xiao wrote:
> Dear Gromacs users,
>
>
> I am studying the dimerization of two organic molecules. I hope i can simulate the dimerization process by using Monte Carlo method. I noticed that the MC script is in the latest version of gromacs 5.0, but there is  no such manual on that, and the latest manual is 4.6. Can anyone tell me how to use MC in gromacs?
>

AFAIK there is no official support for MC.  There are non-Gromacs extensions 
available, e.g. GromPy, but the documentation for such things is external to the 
Gromacs manual.

-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 601
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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