[gmx-users] Appropriate Force Field for Dendrimer-Drug Systems

[Justin Lemkul]

On 3/3/15 8:24 AM, faride badalkhani wrote:
> So, is it possible for me to use GROMACS package for my project?
>

Of course, but that's just for the simulation or validation itself.  Most of the 
hard work is  in deriving the parameters (probably requiring QM, depending on 
which force field you choose).  Putting them in GROMACS format and using them 
for a simulation is the easy part.

-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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