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cbc-univie / transformato

Set up relative free energy calculations using a common scaffold
https://cbc-univie.github.io/transformato/
MIT License
22 stars 6 forks source link

mutate torsions #105

Closed JohannesKarwou closed 1 year ago

JohannesKarwou commented 1 year ago

@wiederm, I assume this line should be original_torsion.atom4.type and not original_torsion.atom3.type

https://github.com/wiederm/transformato/blob/4039a95c979487911a4a6727e926ba114f0eed8c/transformato/mutate.py#L1757

wiederm commented 1 year ago

I have to think about this a bit. I am actually not sure what that line does.