Welcome to the MolMod database

The MolMod database is developed by the Boltzmann-Zuse Society of Computational Molecular Engineering and has been published by Stephan et al. [Stephan, 2019]. The molecular models in the MolMod database are force fields for low-molecular fluids, consisting of Lennard-Jones 12-6 interaction sites, point charges, point dipoles, and point quadrupoles. The vast majority of molecular models in the MolMod database are rigid models. Also some flexible models are available. All models were tested and found to be suited for representing thermodynamic properties of fluids. References to the original literature are given. The database provides a full description of the model as well as input files for the programs:

The MolMod database is divided into a list of atoms and molecules and a list of ions.
The database is free of charge. The full database can be downloaded HERE. Every user agrees to cite the MolMod Database upon usage as follows:

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