Installation

ACEMD can be installed with any variant of the Conda package manager. We recommend to use the Miniforge installer.

After the installation of conda use the following commands to install ACEMD

conda create -n acemd -y
conda activate acemd
conda install acemd cuda-version=11.8 -c acellera -c conda-forge

If you want to install ACEMD in a pre-existing environment, just activate that environment and call the last command.

If your drivers support CUDA 12.0 or higher, you can install the CUDA 12.0 version of ACEMD by calling:

conda install acemd cuda-version=12 -c acellera -c conda-forge

Note: for commercial use, you need a license.

Base package

ACEMD also provides an acemd-base package which installs only the base dependencies required for running classical molecular dynamics simulations. This is meant to provide a minimal installation for users who do not need the additional functionalities implemented in the acemd package.

This means that it will not automatically install the libraries required for running NNP/MM or PLUMED simulations. It will however throw an error if you try to run a simulation without the required libraries and you can then choose to install those manually.

To install the acemd-base package, use the following command:

conda install acemd-base cuda-version=11.8 -c acellera -c conda-forge

If your drivers support CUDA 12.0 or higher, you can install the CUDA 12.0 version of ACEMD by calling:

conda install acemd-base cuda-version=12 -c acellera -c conda-forge