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GilsonLabUCSD / APR

Attach-release-pull: A free energy calculation workflow
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Adaptive pulling #9

Open linfranksong opened 2 years ago

linfranksong commented 2 years ago

Hi, Thank you for providing the APR method and code. I'm wondering if the adaptive pulling mentioned in one of the reference paper is implemented in the APR (adaptive pulling meaning that the guest anchor atoms are not fixed and are assigned based on the fluctuations)? Thank you! Best, Lin

slochower commented 2 years ago

Hi, I'm not entirely sure the answer to your question but the code in this repository is out of date. You might want to try asking your question at these two projects, which advanced the work that was started here:

  1. https://github.com/slochower/paprika
  2. https://github.com/GHeinzelmann/BAT.py