ANALYZE program - Githubissues

TinkerTools / tinker9

Tinker9: Next Generation of Tinker with GPU Support

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ANALYZE program #116

Closed zhi-wang closed 3 years ago

zhi-wang commented 3 years ago

assigned to @zhi-wang

[x] Total Potential Energy and its Components [E]
[x] Electrostatic Moments and Principle Axes [M]
[x] Internal Virial, dE/dV Values & Pressure [V]

zhi-wang commented 3 years ago

These utilities will stay in Tinker8.

[ ] General System and Force Field Information [G]
[ ] Force Field Parameters for Interactions [P]
[ ] Energy Breakdown over Each of the Atoms [A]
[ ] List of the Large Individual Interactions [L]
[ ] Details for All Individual Interactions [D]
[ ] Connectivity Lists for Each of the Atoms [C]