Martini Force Field Initiative

Martini is a generic coarse-grained force field suited for molecular dynamics simulations of a broad variety of (bio)molecular systems. The force field has been parameterized in a systematic way, combining top-down and bottom-up strategies: non-bonded interactions are mostly based on the reproduction of experimental partitioning free energies between polar and apolar phases of a large number of chemical compounds, whereas bonded interactions are typically derived from reference all-atom simulations.

The model is based on a four-to-one mapping scheme, i.e. on average four heavy atoms and associated hydrogens are represented by a single interaction center. Some chemical groups, such as present in ring-like compounds, are defined with higher resolution. In order to keep the model simple, only five main types of interaction sites are defined: polar, non-polar, apolar, charged, and halogen. Each particle type has a number of subtypes, which allows for an accurate representation of the chemical nature of the underlying atomistic representation.

Currently, topologies are available for almost all biomolecules, including a large lipidome database, both structured and disordered proteins, nucleotides, saccharides, as well as a variety of metabolites and drug-like molecules. In addition, a collection of polymer and nanoparticle models is available for material science applications.

Within the Martini Force Field Initiative, a dedicated team of developers aims to further optimize these models, and to extend the diverse set of auxiliary tools available to facilitate system building, analysis, and multi-scale strategies.