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(360bh) Extending the MolMod Database to Transferable Force Fields

Authors: 
Schmitt, S. - Presenter
Kanagalingam, G., TU Kaiserslauten
Fröscher, D., TU Kaiserslauten
Fleckenstein, F., TU Kaiserslauten
Hasse, H., University of Kaiserslautern
Stephan, S., Laboratory of Engineering Thermodynamics (LTD), TU Kaiserslautern
The MolMod database [1] is an open access web-based database for classical force fields for fluids that can be used in molecular dynamics or Monte Carlo simulations. Originally, the MolMod was developed for component-specific force fields, i.e. the model parameters of a given force field are only valid for a certain component. In this work, the MolMod database was extended to transferable force fields. Therefore, a graphical user interface was implemented in the front-end of the MolMod website that enables the user constructing any organic molecule. Moreover, the user can specify, which transferable force field is to be used, e.g. TraPPE or OPLS. Then the website provides the actual force field parameters for the chosen molecule. Moreover, the MolMod database provides ready-to-use input files for different simulation engines. This enables researchers to include a large number of molecular models easily in their individual workflows.

[1] S. Stephan et al. Mol. Simul. 45 (2019) 806.

Topics: 
Computational Molecular Engineering
Computing and Systems Engineering
Thermodynamics