Add ability to offset charge/mass, save charge/mass to variables#1077
Merged
drroe merged 10 commits intoAmber-MD:masterfrom Apr 29, 2024
Merged
Add ability to offset charge/mass, save charge/mass to variables#1077drroe merged 10 commits intoAmber-MD:masterfrom
drroe merged 10 commits intoAmber-MD:masterfrom
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6.25.1.
Adds new keywords for the
changeandsetcommands.change {mass|charge} by <offset>Will allow charges/masses to be incremented by a given offset.set <VAR> = {charge|mass} inmask <mask>Will allow variable<VAR>to be set to the total charge/mass of atoms selected by a mask.