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ccsb-scripps / AutoDock-Vina

AutoDock Vina
http://vina.scripps.edu
Apache License 2.0
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Charges in Vina #286

Closed Anujkumarp closed 3 months ago

Anujkumarp commented 3 months ago

Which kind of charges are used in Vina1.2.x. And how to use add them through command line in prepare_receptor.

rwxayheee commented 3 months ago

Hi @Anujkumarp The Vina scoring function doesn't include a term that uses atomic charges (therefore, either gasteiger or kollman works the same). If unspecified, the default charge model in prepare_receptor is gasteiger.