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Removing systematic errors in interionic potentials of mean force computed in molecular simulations using

Andrij Baumketner¹

¹Department of Physics and Optical Science, University of North Carolina Charlotte, 9201 University City Blvd., Charlotte, North Carolina 28269, USA. abaumket@uncc.edu

The Journal of Chemical Physics

|March 19, 2009

Summary

Reaction-field methods for electrostatic interactions in ion simulations show significant errors with charge-group approaches. Atom-based methods improve accuracy and remove simulation box size dependence, suggesting their use in mixed media.

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Area of Science:

Computational Chemistry
Molecular Dynamics Simulations
Physical Chemistry

Background:

Reaction-field methods are crucial for simulating electrostatic interactions in condensed phases.
Accurate treatment of ion solvation and interactions is vital in chemistry and biology.
Previous methods showed limitations in handling electrostatic interactions in simulations.

Purpose of the Study:

To evaluate the performance of different reaction-field methods for electrostatic interactions.
To compare charge-group-based and atom-based reaction-field treatments.
To assess the impact of simulation box size on the accuracy of these methods.

Main Methods:

Molecular dynamics simulations were employed to study ions in water.
Umbrella sampling was used to compute potentials of mean force.
Lattice sum calculations served as a benchmark for comparison.

Main Results:

Charge-group-based reaction-field methods introduced significant errors in ion association energy.
These errors showed a strong dependence on the simulation box size.
The atom-based reaction-field implementation improved the potential of mean force accuracy.
Atom-based methods eliminated the dependence on simulation box size.

Conclusions:

Atom-based reaction-field methods offer superior accuracy for electrostatic interactions compared to charge-group methods.
The atom-based approach is recommended for reaction-field simulations, especially in mixed media.
This finding enhances the reliability of molecular simulations for ionic systems.