Projects in Awesome Lists tagged with fep
A curated list of projects in awesome lists tagged with fep .
https://github.com/ale94mleon/BindFlow
A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
abfe drug-design drug-discovery fep high-throughput mmpbsa
Last synced: 14 May 2026
https://github.com/wiederm/endstate_correction
Endstate corrections from MM to QML potential
fep free-energy-calculations machine-learning-potential non-equilibrium-sampling
Last synced: 25 Oct 2025
https://github.com/mastodon/specs-background
A place to store background documentation and research that informs specifications and FEPs
activitypub documentation fediverse fep proposal research specification
Last synced: 18 Aug 2025
https://github.com/ballaneypranav/relaymd
Orchestrate complex molecular simulations and drug discovery pipelines across HPCs, consumer GPU networks, and lab workstations.
binding-free-energy computational-chemistry distributed-computing drug-discovery fep gromacs molecular-dynamics openmm orchestration slurm
Last synced: 16 May 2026
