`mace-md`

This repository contains code to run molecular dynamics with MACE potentials. Installing this package installs the command line interface mace-md

Installation instructions

The base conda environment can be build from mace-openmm.yml, additional requirements can be found in mace-install.sh
An example script is provided to run the replica exchange hydration free energy calulations, see the examples folder

Pretrained model

The pretrained MACE-OFF23-SC potential is provided under the ASL and is available here