On Mon, Jun 12, 2017 at 3:24 PM, SMITH, BRIGETTE <[email protected]> wrote:
> Hello, > I am an undergraduate student looking to find a way to calculate > Lennard-Jones potentials for Uranium for Molecular Dynamics simulations. I > am looking for the potentials between Uranium and Uranium, Uranium and > Nitrogen, Uranium and Hydrogen, etc. If anyone could direct me to an > example it would be sincerely appreciated. > brigette, sorry, if this is not the kind of answer that you want to hear, but what you are describing is work for experienced domain experts, not an undergraduate student. force-field parameterization is not a simple black box process, but can be quite tedious and complicated. even if you would have an example procedure for a given system, it may not be transferable for your target. especially classical potentials like lennard-jones are only applicable to specific compounds and usually not transferable to any combination of elements. uranium is a particularly difficult element, that cannot be simply mapped to a spherical point potential, but requires to include complex manybody interactions. hell, it is already difficult to build well transferable and ghost state free uranium pseudopotentials for quantum chemical calculations with plain DFT functionals. do you have somebody overseeing your work? you should talk to that person or have that person put you in contact with an expert and discuss your project. from your description it looks like it is rather ill-conceived. axel. > Thank you, > Brigette Smith > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer [email protected] http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy.
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