README.md

lambdas_adaption

Automaticaly adapt optimal lambdas for FEP calculation

Usage

Get the Code

git clone --recursive https://github.com/DStarEpoch/lambdas_adaption.git
cd lambdas_adaption

Build

conda/mamba env create --name=adaption --file=./env.yml
conda activate adaption
pip install -e .

Toy Model test

python toy_model_c.py