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@drroe drroe commented May 10, 2023

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:

	dt      : Set trajectory time step in ps.
	nstep   : # steps between frames.
	step0   : Initial step.

@drroe drroe added enhancement bugfix New keywords New keywords for existing commands. labels May 10, 2023
@drroe drroe self-assigned this May 10, 2023
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drroe commented May 10, 2023

Jenkins failure is the spurious pytraj one. Ignoring it.

@drroe drroe merged commit 1a35547 into Amber-MD:master May 10, 2023
@drroe drroe deleted the check.unwrap.frac branch May 10, 2023 18:26
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