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zincware / IPSuite

Machine Learned Interatomic Potential Tools
https://ipsuite.readthedocs.io
Eclipse Public License 2.0
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GMX Node: save pressure #319

Closed PythonFZ closed 3 months ago

PythonFZ commented 3 months ago

Check which of the observables that MDAanalysis can read should also be saved in atoms.info. This might include the pressue for NPT sampling.