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luancarvalhomartins / PyAutoFEP

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
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The FEP calculation results are very different when rest2 is started and when rest2 is not started. #94

Closed 1200Caixia closed 1 year ago

1200Caixia commented 1 year ago

The FEP calculation results are very different when rest2 is started and when rest2 is not started. The ddg for starting rest2 is much smaller than that for not starting REST2. I wonder if my calculations are correct.

image

luancarvalhomartins commented 1 year ago

Hum, something seems off. The legs with or without REST2 should agree to a certain extent.

Which is your REST2 region? How does the overlap matrix look?

1200Caixia commented 1 year ago

My initial structure was wrong, and the ligands weren't properly docked into the pocket.