Restrict Epik to 6 kT energy penalty and fix HIS-HIS system

choderalab / mcce-charges

generating ligand charges

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Closed jchodera closed 8 years ago

jchodera commented 8 years ago

This addresses #14.

HIS-HIS system is fixed (was previously just HIS)
number of protomers/tautomers drastically reduced by restricting Epik to 6 kT energy penalty