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Mishima-syk / psikit

psi4+RDKit
BSD 3-Clause "New" or "Revised" License
95 stars 19 forks source link

Resp #2

Closed iwatobipen closed 5 years ago

iwatobipen commented 5 years ago

What does this implement/fix?

This PR implements support for RESP charge calculation.

Added Example for README.md

What is RESP?

See following PDF for your information. http://ambermd.org/tutorials/advanced/tutorial1/files/resp_paper_jacs.pdf