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UCL-CCS / TIES

Topology Superimposition based on joint graph traversal
MIT License
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Transitioning to parmed to avoid "merging frcmod" #145

Closed bieniekmateusz closed 2 years ago

bieniekmateusz commented 4 years ago

Parmed - the python implementation, appears to be able to write different forcefield files, such as .prmtop, and others. Therefore, rather than merging .frcmod, which suffers from certain theoretical issues, it might be more precise to load the two actual forcefield files from ligand A and B, and then combine the terms in a fully controlled manner.

bieniekmateusz commented 4 years ago

This also removes the problem with "fake bonded terms" that are necessary to create the .prmtop currently. Furthermore, this relies on a python library which makes the code better - and easier to maintain.