The MolMod database was developed an is maintained by the Molecular Thermodynamics Group (Jun. Prof. Simon Stephan) at the Laboratory of Engineering Thermodynamics (Prof. Hasse) at RPTU Kaiserslautern and in cooperation with the Chair of Thermodynamics at TU Berlin (Prof. Vrabec). The development and maintenance is carried out under the auspicies of the Boltzmann-Zuse Society for Computaional Molecular Engineering.

Feel free to contact the developers with feedback, contributions, and requests for support.

Contact for the Molecular Models of the Boltzmann-Zuse Society:

Simon Stephan

E-mail: simon.stephan[at]rptu.de

Phone: +49 631 205-2311

Address:
RPTU Kaiserslautern
Laboratory of Engineering Thermodynamics
Erwin-Schrödinger-Straße 44
D-67663 Kaiserslautern, Germany

Reports on bugs and errors on the MolMod website can be reported by mail to info.molmod@boltzmann-zuse.de.

In particular, you are invited report errors in force field data you might spot in the MolMod database.

Force field developers are invited to submit force fields for fluids to the MolMod database for listing therein. Both component-specific force fields and transferable force fields can be submitted to the MolMod database for listing. To be included in the MolMod database, force fields should be published in a peer-reviewed scientific journal.

For submitting new force fields, specific data formats should be used as well as required meta data submitted along with the actual force field. For component-specific force fields, the ms2 force field data format (.pm file format) should be used. Details on that format are given in the Documentation. For transferable force fields (or extensions of existing transferable force fields), the TUK-FFDat data format should be used [Kanagalingam, 2023]. For the meta data, information on the publication as well as the publication itself should be submitted.

New force fields should be submitted by mail to info.molmod@boltzmann-zuse.de.