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Add ability to save individual energy components with energy decomposition #1131

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merged 15 commits into from
Feb 24, 2025

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@drroe drroe commented Feb 24, 2025

V6.29.10.

Adds the savecomponents keyword to the enedecomp action, 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).

@drroe drroe added the New keywords New keywords for existing commands. label Feb 24, 2025
@drroe drroe self-assigned this Feb 24, 2025
@drroe drroe merged commit d92a2ec into Amber-MD:master Feb 24, 2025
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@drroe drroe deleted the enedecomp.components branch February 24, 2025 19:58
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