UCL-CCS / TIES

Topology Superimposition based on joint graph traversal
MIT License
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Ambertools 22.0 #291

Closed bieniekmateusz closed 2 years ago

bieniekmateusz commented 2 years ago

Our protocol currently breaks down with the recent ambertools version so I restricted it in the env.yml file. This will probably not have to be resolved as we are hoping to move fully to parmed for merging the FF terms.