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GilsonLabUCSD / pAPRika

Advanced toolkit for binding free energy calculations
BSD 3-Clause "New" or "Revised" License
30 stars 14 forks source link

Avoiding tleap #197

Closed jaketanderson closed 9 months ago

jaketanderson commented 11 months ago

I added a notebook to serve as a tutorial/template for setting up an APR calculation without using tleap. I chose the sugammadex-rocuronium host-guest pair for this.

codecov[bot] commented 11 months ago

Codecov Report

Merging #197 (7e70d42) into master (8655108) will decrease coverage by 0.02%. The diff coverage is n/a.

slochower commented 11 months ago

Jake, I didn’t review the Pr but make sure you list yourself as a collaborator / code author once this is merged. Sent from my iPhoneOn Oct 15, 2023, at 2:46 PM, Jeffry Setiadi @.***> wrote: @jeff231li approved this pull request.

@jaketanderson Looks good. Once you make the changes go ahead and merge the PR.

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