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UCL-CCS / TIES

Topology Superimposition based on joint graph traversal
MIT License
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NAMD estimators #296

Closed adw62 closed 2 years ago

adw62 commented 2 years ago

If the user asks for NAMD in TIES20 the TIES_MD script that is written still contains FEP as a selected method. We don't support FEP with NAMD in TIES_MD so this will cause a crash:

relevant lines are:

https://github.com/UCL-CCS/TIES20/blob/fba63576c4c98e9b10a609b2e8235c676da58e46/ties/scripts/openmm/TIES.cfg#L23

and

https://github.com/UCL-CCS/TIES20/blob/fba63576c4c98e9b10a609b2e8235c676da58e46/ties/topology_superimposer.py#L500-L509