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Automatic Generation of Flexible-Monomer Intermolecular Potential Energy Surfaces.

Michael P Metz1, Krzysztof Szalewicz1

  • 1Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, United States.

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A new flex-autoPES method automatically generates potential energy surfaces (PESs) for molecular interactions, including internal flexibility. This advancement offers highly accurate PESs for systems like water and ethylene glycol dimers without human intervention.

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Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Molecular Modeling

Background:

  • Accurate potential energy surfaces (PESs) are crucial for understanding molecular interactions and dynamics.
  • Existing methods often require significant human intervention or assume rigid monomers, limiting their applicability.
  • Developing PESs that incorporate intramonomer degrees of freedom is computationally challenging.

Purpose of the Study:

  • To develop an automated method for generating nonreactive intermolecular two-body PESs that include intramonomer degrees of freedom.
  • To extend the existing autoPES method by incorporating monomer flexibility.
  • To provide a computationally efficient and accurate approach for PES development.

Main Methods:

  • The flex-autoPES method automatically generates PESs using a sum of products of site-site functions.
  • Long-range interactions are calculated from monomer properties, while the short-range part is fitted to electronic structure data.
  • Symmetry-adapted perturbation theory is used to connect the long-range and short-range parts seamlessly.
  • The method was tested on water dimer, ethylene glycol dimer, and ethylene glycol-water dimer systems.

Main Results:

  • The flex-autoPES code successfully generated full-dimensional PESs for the tested systems.
  • For the water dimer, the root-mean-square error (RMSE) was 0.03 kcal/mol, surpassing previous methods.
  • RMSEs for ethylene glycol dimer and ethylene glycol-water dimer were 0.25 and 0.1 kcal/mol, respectively.
  • The generated PESs are expected to be highly accurate and reliable.

Conclusions:

  • The flex-autoPES method provides an automated and efficient way to generate accurate intermolecular PESs, including monomer flexibility.
  • This method significantly advances the capability for molecular modeling and simulation of complex systems.
  • The developed PESs offer improved accuracy for studying systems like water and ethylene glycol dimers.