Ensure molecular relaxations are calculated correctly

malramsay64 / statdyn-analysis

Collection of tools for the statistical dynamics analysis of Molecular Dynamics trajectories.

MIT License

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Ensure molecular relaxations are calculated correctly #53

Closed malramsay64 closed 6 years ago

malramsay64 commented 6 years ago

There appears to be some issues in the way the molecular relaxations are being calculated. The results from the relaxations file are significantly different to those calculated manually from the molecular_relaxations group.

malramsay64 commented 6 years ago

fixed by 2261ffbd5d8025fa6fbe553ba0d9cff540637a56