Add ability to remove box fluctuations when unwrapping NPT trajectories.#1028
Merged
drroe merged 13 commits intoAmber-MD:masterfrom May 11, 2023
Merged
Add ability to remove box fluctuations when unwrapping NPT trajectories.#1028drroe merged 13 commits intoAmber-MD:masterfrom
drroe merged 13 commits intoAmber-MD:masterfrom
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Usual pytraj jenkins failure. |
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Version 6.19.1.
Adds new command for calculating average unit cell:
This in turn can be used with the
unwrapcommand for removing box fluctuations from NPT trajectories when unwrapping via the newavgucellkeyword. Adds tests for both, updates manual (including an example and advising people to do this when calculating diffusion for NPT trajectories).