Getting Started

Installation

PyDFT-QMMM can be installed directly from github using pip:

$ python -m pip install git+https://github.com/johnppederson/pydft-qmmm

Alternatively, you can clone the repository and install using pip:

$ git clone https://github.com/johnppederson/pydft-qmmm
$ cd pydft-qmmm
$ pip install .

Examples

Several cases are provided in the example suite. The CLI and Python API are demonstrated in example case 0. Enhanced sampling functionality with Plumed is demonstrated in example case 1. Using AMBER or GROMACS forcefield parameter files is demonstrated in example case 2.

Templates

Templates for writing third-party plugins and interfaces are provided in the templates folder in the project root directory.