Add ability to save individual energy components with energy decomposition#1131
Merged
drroe merged 15 commits intoAmber-MD:masterfrom Feb 24, 2025
Merged
Add ability to save individual energy components with energy decomposition#1131drroe merged 15 commits intoAmber-MD:masterfrom
drroe merged 15 commits intoAmber-MD:masterfrom
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V6.29.10.
Adds the
savecomponentskeyword to theenedecompaction, allowing the individual energy components (bonds, angles, dihedrals, etc.) to be calculated per-atom as well as the total energy. Adds 2 tests and updates the manual.Also makes a small fix to Makefiles when installing include files for libcpptraj (no longer print an error if the directory already exists).