[gmx-users] cisplatin charmm36 parameter

Justin Lemkul 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
> share?!


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


More information about the gromacs.org_gmx-users mailing list