[DFTB-Plus-User] question about UFF dispersion

[Goldman, Nir]

Hi All,

When using UFF dispersion with a periodic lattice, it appears that v1.2 of the code removes the 1/r^6 term from the Lennard-Jones part of the potential (e.g., when rr > r0) and moves it to the polynomial part  (rr < r0). Why is that? This seems to contradict what’s shown in the 2005 JCTC Zhechkov paper.

Thanks,

Nir

--
Nir Goldman
Chemical Sciences Division, PLS
Lawrence Livermore National Laboratory
P.O. Box 808, L-288
Livermore, CA 94551-0808
Phone: (925) 422-3994
Fax: (925) 422-2382
https://www-pls.llnl.gov/?url=about_pls-scientific_staff-goldman_n
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20140717/e592fa29/attachment.htm>