Martini in OpenMM

Implementation of Martini 2 and Martini 3 in OpenMM.

Author

Daniel Ramirez

Published

May 22, 2024

The group of Tieleman has completed an implementation of Martini 2 and Martini 3 in the OpenMM molecular dynamics software package. OpenMM is a flexible molecular dynamics package widely used for methods development and is competitive in speed on GPUs with other commonly used packages. OpenMM has facilities to easily implement new force field terms, external forces and fields, and other non-standard features, which were used to implement all force field terms of Martini 2 and Martini 3. This allows OpenMM simulations, starting with GROMACS topology files that are processed by custom scripts, with all the added flexibility of OpenMM. For details, see the paper of MacCallum et al., Biophys J., 2023.