rinikerlab / reeds

This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
https://rinikerlab.github.io/reeds/
MIT License
30 stars 8 forks source link

WIP: Towards dynamic optimizations #52

Closed RiesBen closed 3 years ago

RiesBen commented 3 years ago

Description

This branch should help for future endeavors on deciding, when which step is required and tries to update the code.

Todos

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

lgtm-com[bot] commented 3 years ago

This pull request introduces 3 alerts and fixes 22 when merging f1fa1ec747dba49bdfd10e519f1e04f5a1b09d6e into 54579e52be26605612d6afcab89c5d3c34139fe5 - view on LGTM.com

new alerts:

fixed alerts: