Fast-Forward: Automatic Assignment and Assessment of Bonded Parameters for the Martini Force Field

Pre-print
Methods
Parametrization
Small molecules
Forcefield
Author

Christopher Brasnett, Maximilian Fidlin, Thilo Duve, Sebastian Thallmair, Siewert J. Marrink, and Fabian Grünewald

Doi

https://doi.org/10.26434/chemrxiv.15001072/v1

Citation (APA 7)

Brasnett, C., Fidlin, M., Duve, T., Thallmair, S., Marrink, S. J., & Grünewald, F. (2026). Fast-Forward: Automatic Assignment and Assessment of Bonded Parameters for the Martini Force Field.

Abstract

Coarse grained molecular dynamics simulations of bio-and macro-molecular systems offer a method of accessing otherwise unobtainable time and length scales, compared to atomistic simulation techniques. However, a limiting step is often the generation and validation of coarse grained models. Here, we describe a new software package, Fast-Forward, which aids parameterisation of models for the widely used Martini coarse grained force field. In comparison to other similar packages, Fast-Forward offers a system-agnostic suite of tools to parameterise molecules of any size, existing in any environment. It achieves this while maintaining ease of use, and the use of interoperable file formats from the Martini software ecosystem. Through its three subprograms, the package offers tools for trajectory mapping, parameter generation, and model validation. We demonstrate the potential of the package for several different use cases, from small biological molecules (glutathione and glutathione disulfide), to models of synthetic polymers (polymethylmethacrylate, PMMA).