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Amber-MD / cpptraj

Biomolecular simulation trajectory/data analysis.
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Add command line flag to calculate charge #1067

Closed drroe closed 9 months ago

drroe commented 9 months ago

Version 6.23.2.

Adds the --charge command line flag for calculating charge and printing to stdout, e.g.

$ ../bin/cpptraj -p ../test/tz2.parm7 --charge @1,2
0.3747