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UCL-CCS / TIES

Topology Superimposition based on joint graph traversal
MIT License
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OpenMM input details #317

Closed Oulfin closed 1 year ago

Oulfin commented 1 year ago

Hi TIES developers,

I would like to run BFE with ties and openmm but I could not find information are input example with the openmm details like if you use hydrogen mass partition or the time step used etc... or there is a way to include these options?

Good job with this tool!

Thanks!

bieniekmateusz commented 1 year ago

Hi @Oulfin , you can the corresponding OpenMM documentation on https://ucl-ccs.github.io/TIES_MD/tutorial.html, thanks!

Oulfin commented 1 year ago

Thank you!