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Add command line flag to calculate charge#1067

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drroe merged 3 commits intoAmber-MD:masterfrom
drroe:charge.cmdline
Feb 3, 2024
Merged

Add command line flag to calculate charge#1067
drroe merged 3 commits intoAmber-MD:masterfrom
drroe:charge.cmdline

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@drroe drroe commented Feb 2, 2024

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

@drroe drroe self-assigned this Feb 2, 2024
@drroe drroe merged commit f4fd563 into Amber-MD:master Feb 3, 2024
@drroe drroe deleted the charge.cmdline branch February 3, 2024 02:23
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