Add 'mass' keyword to the 'rdf' command#1149
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drroe merged 4 commits intoAmber-MD:masterfrom Sep 12, 2025
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September 12, 2025 09:12
…s for centerX/byresX/bymolX. Clarify in help that when 'mass' is not specified the geometric center for those keywords is used instead (which has been the default behavior).
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Version 6.29.17. Addresses #1148.
Previously the manual/help entries for the
rdfcommand stated that the byresX/bymolX keywords used center of mass, when in fact they used geometric center. This PR adds themasskeyword to therdfcommand to allow calculation via either center of mass or geometric center (the latter is still the default to maintain backwards compatibility).Updates the manual.