[gmx-users] Lennard-Jones parameters for metal surfaces

Miguel Caro miguel.caro at aalto.fi
Tue Apr 11 13:01:02 CEST 2017

Hi all,

I want to run some simulations of water/metal interfaces, for which I
need Lennard-Jones parameters optimized for the metallic atoms in the
solid phase (e.g., opposite to as cations in solution). I know of the
difficulty of correctly capturing the metal-water interaction with such
a simple potential, but my idea was to run a Gromacs simulation with the
OPLS force field to generate some *reasonable* initial input for ab
initio MD.

Since the OPLS force field supplied with Gromacs does not contain such
parameters, I was wondering if someone could point me to relevant
literature where I can find reliable and tested LJ parameters for
transition metals. I'm initially testing with Ni but my idea is to run
simulations for several other transition metals later on.

I could of course parametrize the interactions myself from DFT
calculations, but it seems a bit overkill at this stage. Any help would
be much appreciated.


*Dr. Miguel Caro*
/Postdoctoral researcher/
Department of Electrical Engineering and Automation,
and COMP Centre of Excellence in Computational Nanoscience
Aalto University, Finland
Personal email: *mcaroba at gmail.com*
Work: *miguel.caro at aalto.fi*
Website: http://mcaroba.dyndns.org

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