A fast, convenient, polarizable electrostatic model for molecular dynamics

10 January 2024, Version 4
This content is a preprint and has not undergone peer review at the time of posting.


We present an efficient polarizable electrostatic model, utilizing typed, atom-centered, polarizabilities and the fast direct approximation, designed for efficient use in molecular dynamics (MD) simulations. The model provides two convenient approaches to assigning partial charges in the context of the atomic polarizabilities. One is a generalization of RESP, called RESP-dPol, and the other, AM1-BCC-dPol, is an adaptation of the widely used AM1-BCC method. Both are designed to accurately replicate gas-phase QM electrostatic potentials. Benchmarks of this polarizable electrostatic model against gas-phase dipole moments, molecular polarizabilities, bulk liquid densities, and static dielectric constants of organic liquids, show good agreement with the reference values. Of note, the model yields markedly more accurate dielectric constants of organic liquids, relative to a matched non-polarizable force field. MD simulations with this method, which is currently parameterized for molecules containing elements C, N, O, and H, run about only 3.6-fold slower than fixed charge force fields, while simulations with the self-consistent mutual polarization average 4.5-fold slower. Our results suggest that RESP-dPol and AM1-BCC-dPol afford improved accuracy, relative to fixed charge force fields, and are good starting points for developing general, affordable, and transferable polarizable force fields. The software implementing these approaches has been designed to utilize the force field fitting frameworks developed and maintained by Open Force Field Initiative, setting the stage for further exploration of this approach to polarizable force field development.


Polarizable Force Fields
Charge Models
Molecular Dynamics

Supplementary materials

Supplementary Information
Table S1 and S2, typed polarizability parameters; Table S3, MD simulation speed (ns/day) using OpenMM; Table S4, benchmarking results for molecular polarizabilities; Table S5, speed comparison of various polarizability models; Figure S1-S5, chemical structures of molecules used in this work.

Supplementary weblinks


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