[gmx-users] polarisable force field in Gromacs?

[Justin Lemkul]

On 6/19/15 2:57 AM, Albert wrote:
> Hello:
>
> I am just wondering is there any polarisable FF such as AMOEBA FF in Gromacs?
>

I recently implemented our Drude force field:

http://dx.doi.org/10.1002/jcc.23937

I haven't made an announcement yet because tutorial materials are not finished. 
I didn't want people working with it without instructional materials because 
there are many practical considerations in polarizable simulations that are 
somewhat different from typical additive models.

If you want to be a guinea pig, clone the master branch and do a 'git checkout 
drude' to get the code.  Contact me for the force field files.

I expect to have tutorials done soon; I would prefer to release everything all 
at once so I am not managing lots of individual requests.

-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

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