An implementation of the Martini coarse-grained force field in OpenMM.

ABSTRACT: We describe a complete implementation of Martini 2 and Martini 3 in the OpenMM molecular dynamics software package. Martini is a widely used coarse-grained force field with applications in biomolecular simulation, materials, and broader areas of chemistry. It is implemented as a force field but makes extensive use of facilities unique to the GROMACS software, including virtual sites and bonded terms that are not commonly used in standard atomistic force fields. 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 nonstandard features, which we use to implement all force field terms used i

SUBMITTER: MacCallum JL 

PROVIDER: S-EPMC10398343 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature