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GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations.

Robert E Duke¹, Oleg N Starovoytov¹, Jean-Philip Piquemal^2,3

¹Department of Chemistry, Wayne State University , Detroit, Michigan 48202, United States.

Journal of Chemical Theory and Computation

|November 19, 2015

Summary

A new force field, GEM*, combines Coulomb and Exchange terms with AMOEBA polarization for improved molecular modeling. This computational chemistry advancement offers efficient calculations for molecular dynamics simulations.

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Area of Science:

Computational chemistry
Molecular modeling
Physical chemistry

Background:

Accurate molecular modeling requires sophisticated force fields.
Existing models like AMOEBA have limitations in computational efficiency.
Developing novel force fields is crucial for advancing molecular simulations.

Purpose of the Study:

To present GEM*, a novel force field.
To evaluate GEM* performance on a water model.
To assess computational efficiency compared to AMOEBA.

Main Methods:

GEM* force field development combining Coulomb, Exchange, polarization, bonded, and van der Waals terms.
Utilizing Hermite Gaussians for term calculation.
Employing reciprocal space methods for efficient Coulomb interaction evaluation.
Testing on water oligomers and molecular dynamics (MD) simulations.

Main Results:

GEM* successfully models water at the same level as AMOEBA.
Efficient evaluation of intermolecular Coulomb interactions achieved.
Performance comparison with AMOEBA demonstrates computational advantages.
Validation through energy and force calculations on water oligomers and MD.

Conclusions:

GEM* represents a computationally efficient advancement in molecular force fields.
The integration of specific terms and calculation methods enhances simulation capabilities.
GEM* shows promise for accurate and faster molecular dynamics simulations.