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Force fields optimized against experimental data for large compound families using CombiFF: Validation considering

Marina P Oliveira1, Philippe H Hünenberger1

  • 1Laboratorium für Physikalische Chemie, ETH Zürich, ETH-Hönggerberg, HCI, CH-8093, Zürich, Switzerland.

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|October 17, 2022
PubMed
Summary

The CombiFF workflow accurately calibrates united-atom force fields for diverse organic molecules. This automated method validates well against experimental data for density and vaporization enthalpy, extending to new properties and complex molecules.

Keywords:
Force-fieldMolecular dynamicsParameter optimizationValidation

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Physical chemistry

Background:

  • Automated force-field parameterization is crucial for molecular simulations.
  • Previous CombiFF applications focused on limited properties and simpler molecular classes.
  • United-atom force fields offer computational efficiency but may have limitations.

Purpose of the Study:

  • To rigorously test the accuracy of CombiFF-generated force fields.
  • To extend validation to nine additional physicochemical properties.
  • To evaluate performance on hetero-polyfunctional molecules.

Main Methods:

  • Utilized the CombiFF (Combined Force Field) automated workflow.
  • Calibrated united-atom force fields against condensed-phase experimental data.
  • Expanded validation sets to include diverse properties and complex molecular structures.

Main Results:

  • CombiFF-generated force fields showed good agreement with experimental data for most tested properties.
  • Discrepancies were observed for shear viscosity and dielectric permittivity, potentially due to the united-atom model and polarization effects.
  • Reasonable agreement was achieved for hetero-polyfunctional molecules.

Conclusions:

  • The CombiFF scheme demonstrates robust performance in generating accurate force fields for a wide range of organic molecules.
  • Further refinement of the united-atom model and polarization treatment may improve predictions for specific properties.
  • CombiFF is a powerful tool for automated force-field development in computational chemistry.