Installation¶
This page details how to get started with Implicit_Solvent_DDM. To install implicit_solvent_ddm, you will need to create an conda enviroment
git pull git@github.com:LuchkoLab/Impicit-Solvent-DDM.git
conda env create -f devtools/conda-envs/test_env.yaml
conda activate isdmm_env
python setup.py sdist
pip install dist/*
Usage¶
One installed, you can use the package. Quick example out to run the command executable.
run_implicit_ddm.py file:jobstore –config_file script_examples/config_files/basic_md_config.yaml –workDir path/to/working/directory