[gmx-users] Heavy metals parameterisation

Justin Lemkul jalemkul at vt.edu
Tue Apr 11 17:33:48 CEST 2017

On 4/11/17 11:32 AM, Alex Mathew wrote:
> Thanks,
> In general for parameterising the small molecules or heavy metals VMD- FFTK
> is sufficient? or is there any other tools I need to use other than the
> Gaussian package (for DFT or MP2).

You're dealing with really weird systems.  You're going to have to get your 
hands dirty with real QM and parameter fitting.  There's no automated help for 
these kinds of things :)



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


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