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Add ability to remove box fluctuations when unwrapping NPT trajectories. #1028

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Merged
merged 13 commits into from
May 11, 2023
Merged

Add ability to remove box fluctuations when unwrapping NPT trajectories. #1028

merged 13 commits into from
May 11, 2023

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drroe
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@drroe drroe commented May 11, 2023

Version 6.19.1.

Adds new command for calculating average unit cell:

  [help avgbox]
	[<setname>] [out <file>]
  Calculate average box.

This in turn can be used with the unwrap command for removing box fluctuations from NPT trajectories when unwrapping via the new avgucell keyword. Adds tests for both, updates manual (including an example and advising people to do this when calculating diffusion for NPT trajectories).

@drroe drroe added enhancement new action New keywords New keywords for existing commands. labels May 11, 2023
@drroe drroe self-assigned this May 11, 2023
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drroe commented May 11, 2023

Usual pytraj jenkins failure.

@drroe drroe merged commit 61a0622 into Amber-MD:master May 11, 2023
@drroe drroe deleted the cpptraj.xfluc branch May 11, 2023 20:03
@drroe drroe mentioned this pull request May 18, 2023
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