Using with conda environment:
conda create -c conda-forge -c openbabel -c bioconda -c anaconda -n mmgbsa_env python=3.7 openmm openmm-setup openbabel ambertools compilers pdbfixer gromacs babel rdkit
conda activate mmgbsa_env
Or:
We can check the pipeline with sample data by using the command:
python MMGBSA.py --protein_pdb_file "protein.pdb" --ligand_pdb_file "ligand.pdb" --simulation_platform "CUDA" --AMBERHOME "~/"
openmm/openmm#2880 openmm/openmm#2842 pablo-arantes/making-it-rain#79 quantaosun/Ambertools-OpenMM-MD#1