Fix unwrapping and diffusion imaging for NPT trajectories#1027
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drroe merged 16 commits intoAmber-MD:masterfrom May 10, 2023
Merged
Fix unwrapping and diffusion imaging for NPT trajectories#1027drroe merged 16 commits intoAmber-MD:masterfrom
drroe merged 16 commits intoAmber-MD:masterfrom
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added 16 commits
May 9, 2023 15:34
written in AKMA units.
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Jenkins failure is the spurious pytraj one. Ignoring it. |
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Version 6.19.0.
Previously, unwrapping and imaging for the diffusion calculation were done in a manner that became very inaccurate for long time scales. Now unwrapping and the imaging for the diffusion calculation are done entirely in fractional space, which largely eliminates this problem.
Also correctly read time information from DCD trajectories, and adds 3 new keywords for controlling time info written to DCD trajectories: