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uw-ipd / tmol

TMol
Apache License 2.0
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RF2 Integration #291

Closed jflat06 closed 4 months ago

jflat06 commented 5 months ago

This is a quick working example of getting RF2 and tmol talking.

I've tested an example in RF2 with minimization happening at each step, and putting the result back into the RF2 xyz.

Small detail - the N terminus hydrogens and the C terminus OXT are not preserved if I fetch the minimization result from tmol and then send it back and rescore it. I assume this is expected?

jflat06 commented 4 months ago

Closing in favor of https://github.com/uw-ipd/tmol/pull/298