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Amber-MD / cpptraj

Biomolecular simulation trajectory/data analysis.
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Fix xtalsymm command use of unit cell matrices #1015

Closed drroe closed 1 year ago

drroe commented 1 year ago

Version 6.17.4.

Previously, the xtalsymm command was using the unit cell matrix to perform rotations, but what was needed was the transpose (inverse rotation). Also adds some more useful outputfor the xtalsymm command (explicitly listing the detected asymmetric units).

drroe commented 1 year ago

@swails @hainm why did this iteration of pytraj pass I wonder? What's different in the python setup?

hainm commented 1 year ago

I don’t really know 😅.

On Tue, Feb 21, 2023 at 2:24 PM Daniel R. Roe @.***> wrote:

@swails https://github.com/swails @hainm https://github.com/hainm why did this iteration of pytraj pass I wonder? What's different in the python setup?

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