[DFTB-Plus-User] P-(P,S,F,Cl).skf files

Goldman, Nir goldman14 at llnl.gov
Mon Feb 7 18:58:44 CET 2011

Hi All,

My colleagues and I are interested in running some simulations of soft
biological systems containing the following atoms: C, N, O, H, P, F, Cl and
S. I know the matsci-0-2 parameter set has files for P-(P,C,N,O,H)
interactions, so we are missing P-(S,F,Cl). Does anyone know of any .skf files we could use?  Some time ago, a member of our research group (Riad Manaa) was able to get some
experimental Cl parameter files that we have been using with the mio-0-1 parameter set, although he is no longer sure of from where.



Nir Goldman
Chemical Sciences Division, PLS
Lawrence Livermore National Laboratory
P.O. Box 808, L-282
Livermore, CA 94551-0808
Phone: (925) 422-3994
Fax: (925) 424-3281
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