Add ability to scale charges with the 'graft' command

Amber-MD / cpptraj

Biomolecular simulation trajectory/data analysis.

Other

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Add ability to scale charges with the 'graft' command #1052

Closed drroe closed 1 year ago

drroe commented 1 year ago

Version 6.20.6.

Add 2 new keywords to the graft command, srccharge and tgtcharge which allow the charges of the source/target fragments to be scaled to a user-specified value. Updates manual, adds tests.

drroe commented 1 year ago

Jenkins PGI build is hanging. I'm going to ignore it.