Installation¶

Requirements¶

Python 3.8+
PACKMOL (see below)

Core Python dependencies are handled automatically by pip, see requirements.txt.

Installing PACKMOL¶

PACKMOL must be installed separately and available on your PATH:

conda install -c conda-forge packmol

Installing mdinterface¶

Stable releaseDevelopment version

pip install mdinterface

git clone https://github.com/roncofaber/mdinterface.git
cd mdinterface
pip install -e .

Optional extras¶

pip install mdinterface[resp]   # RESP charge analysis (PySCF / gpu4pyscf)
pip install mdinterface[aimd]   # FAIRChem AIMD
pip install mdinterface[all]    # everything

LigParGen (automatic OPLS-AA parameters)¶

Follow the instructions on the LigParGen GitHub (or try this fork if you hit installation issues).

LigParGen requires BOSS, a 32-bit binary. Point mdinterface to it via BOSSdir in the config file. Three modes are supported depending on how BOSS is available:

Apptainer / Singularity (HPC)Docker (local)Native BOSS

Build the container with boss-container, then:

# ~/.config/mdinterface/config.ini
[settings]
BOSSdir = /path/to/boss-container.sif

Build the container with boss-container, then:

# ~/.config/mdinterface/config.ini
[settings]
BOSSdir = boss-container:latest

Requires csh installed on the host and a working 32-bit BOSS binary:

# ~/.config/mdinterface/config.ini
[settings]
BOSSdir = /path/to/boss

RESP charges with PySCF¶

Install PySCF and PyMBXAS. RESP fitting currently requires gpu4pyscf.

AIMD with FAIRChem¶

pip install fairchem-core