fep

A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS

Alchemical Free Energy Calculations with Grand Canonical Ensemble

Endstate corrections from MM to QML potential

A place to store background documentation and research that informs specifications and FEPs

An MCP server that provides access to Fediverse Enhancement Proposals (FEPs)

ADTF File Library - famous, streaming-based file format for high performance data measurement

Data Definition Language Library - the ADTF data description language (Automotive Data and Time-Triggered Framework)

Small cross-platform utility library for cplusplus

This repository is a bash script to prepare the simulation files for FreeEnergy calculation in GOMC.

Free energy calculation workflow with AMBER

Mbed OS6 に対応させた FEP_RX22 ライブラリです。

これは更新されていません。以下のリンクのリポジトリを見てください。