envs/abmelt_md_simulation_env/mac_env_setup.md

• brew install gromacs

• check if in path gmx --version

• use poetry & conda

• conda create -n abmelt-3-11-env python=3.11 -y

• conda activate abmelt-3-11-env

• conda install -c conda-forge openmm pdbfixer -y

• conda install -c bioconda anarci -y

• poetry install

• python quick_test.py

• python infer.py --pdb AbMelt/public_tm/train_pdbs/alemtuzumab.pdb --name alemtuzumab.pdb

• import gromacs; gromacs.config.setup() - optional