[gmx-users] cisplatin charmm36 parameter
jalemkul at vt.edu
Tue May 3 14:20:08 CEST 2016
There are Pt parameters available in CHARMM, from:
H. Heinz, R. A. Vaia, B. L. Farmer and R. R. Naik, Accurate Simulation of
Surfaces and Interfaces of Face-Centered Cubic Metals Using 12-6 and 9-6
Lennard-Jones Potentials, J. Phys. Chem. C, 2008, 112,17281-17290.
These parameters were, of course, derived for metal lattice structures but
perhaps can serve as a starting point for additional refinement. Dealing with
such a species is not a trivial task.
On 5/3/16 5:01 AM, Nikhil Maroli wrote:
> Dear all,
> im looking for cisplatin(https://en.wikipedia.org/wiki/Cisplatin) c36
> parameter,i tried https://cgenff.paramchem.org/ ,but it says problem
> with Pt in the molecule.so can anyone tell me where i can get parameters
> for cisplatin ?! .. i know we can make using Force field tool kit in
> VMD,but is there any other options to download it ? or anyone ready to
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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