Welcome to the MolMod database

The MolMod database is a database for force fields for modeling fluids in classical molecular simulations (molecular dynamics or Monte Carlo simulations). It is developed and maintained by the Molecular Thermodynamics Group at the Laboratory of Engineering Thermodynamics (LTD) in Kaiserslautern. The MolMod database is free of charge for academic use. The MolMod database was originally published in 2019 by Stephan et al. [Stephan, 2019] and has been continuously extended since then.

The MolMod database comprises component-specific force fields as well as transferable force fields. Kanagalingam et al. [Kanagalingam, 2023] published a generalized data scheme and data format for transferable force fields which establishes a link between databases, simulation engines, and force field publications and allows for an interoperable and direct use in automated workflows. Based on this date scheme and data format, Schmitt et al. [Schmitt, 2023] extended the MolMod database to transferable force fields. Component-specific force fields are molecular models that were specifically designed and parametrized for describing a given substance; transferable force fields are generalized chemical construction plans that can be used for building component-specific force fields for various substances – in particular organic molecules. The MolMod database website contains an interactive force field builder for constructing component-specific models from transferable force fields. The MolMod database comprises models for both molecular substances and ions. The MolMod database presently comprises about 1,000 component-specific force field models and eight transferable force fields that can be used for modeling a large number of substances.

The MolMod database provides full descriptions of the models and gives references to the original literature. The MolMod database provides input files for various simulation engines:

Also, a comprehensive documentation is provided. The full database of component-specific force fields can be downloaded HERE.

Every user agrees to cite the MolMod Database upon usage as:

Stephan et al. Mol. Simul. 45, 806-814 (2019)