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View Code? Open in Web Editor NEWDensity-Based Fuzzy Atoms-in-Molecules Partitioning Package
License: GNU Lesser General Public License v3.0
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How to use DensPart?
Dear Developers,
I intend to derive force-field for a MOF using QuickFF. I have used the CP2K program to obtain the Ab Initio Hessian and charge density (cube file). To partition charge density to charges on atoms using HORTON, I wanted to use horton-cpart.py as described in the Doc Page and soon learned that the program was deprecated. As per Prof. Toon Verstraelen's indication, I think it would be apt to use DensPart program. However, I am unable to find any documentation on its usage. Any help in this regard will be appreciated. Thanks in advance
Nimish.
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