example scripts for reference/target free energies

wiederm / endstate_correction

Endstate corrections from MM to QML potential

https://wiederm.github.io/endstate_correction/

MIT License

10 stars 1 forks source link

example scripts for reference/target free energies #65

Closed wiederm closed 1 year ago

wiederm commented 1 year ago

Description

This PR provides an example script to perform bidirectional FEP and NEQ switching simulations provided samples generated with the target and reference potential are available

Todos

Notable points that this PR has either accomplished or will accomplish.

[x] update scripts

Status

[ ] Ready to go