Extension of the MolMod Database to Transferable Force Fields

Abstract

MolMod, a web-based database for classical force fields for molecular simulations of fluids [Mol. Sim. 45, 10 (2019) 806-814], was extended to transferable force fields. Eight transferable force fields, including all-atom and united-atom type force fields, were implemented in the MolMod database: OPLS-UA, OPLS-AA, COMPASS, CHARMM, GROMOS, TraPPE, Potoff, and TAMie. These transferable force fields cover a large variety of chemical substance classes. The system is designed such that new transferable force fields can be readily integrated. A graphical user interface was implemented that enables constructing molecules. The MolMod database compiles the force field for the specified component and force field type and provides the corresponding data and meta data as well as ready-to-use input files for the molecule for different simulation engines. This helps the user to flexibly choose molecular models and integrate them swiftly in their individual workflows – reducing risks of input errors in molecular simulations.