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Change velocity unit of trj files to ang/ps - #1250

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MBartkowiakSTFC merged 2 commits into
protosfrom
velocity-unit-forcite
Jul 6, 2026
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Change velocity unit of trj files to ang/ps#1250
MBartkowiakSTFC merged 2 commits into
protosfrom
velocity-unit-forcite

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@MBartkowiakSTFC

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Description of work
Assumes that velocity in trj files (e.g. from Forcite) is given in units of Ang/ps. This seems to work file for the trajectories of water and nylon from MDANSE-Examples.

Closes #1249

Fixes

  1. Changed "ang/fs" to "ang/ps".

To test
Calculate the temperature of water or nylon from the example trajectories. It should be less than 500K.

@MBartkowiakSTFC
MBartkowiakSTFC force-pushed the velocity-unit-forcite branch from f1798a6 to 06ed5b9 Compare June 30, 2026 07:53

@oerc0122 oerc0122 left a comment

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If this fixes the issue, looks good to me.

@MBartkowiakSTFC
MBartkowiakSTFC merged commit 2f64f55 into protos Jul 6, 2026
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@MBartkowiakSTFC
MBartkowiakSTFC deleted the velocity-unit-forcite branch July 6, 2026 13:29
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[BUG] Velocity unit in trj files (DFTB converter)

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