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Molecular Spring Constant Analysis by Biomembrane Force Probe Spectroscopy

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The constant force continuous molecular dynamics for potentials with multiple discontinuities.

L A Padilla¹, A L Benavides¹

¹División de Ciencias e Ingenierías, Universidad de Guanajuato, Loma del Bosque 103, Colonia Lomas del Campestre, CP 37150 León, Guanajuato, Mexico.

The Journal of Chemical Physics

|July 24, 2017

Summary

This summary is machine-generated.

Researchers extended the constant force method to handle potentials with multiple discontinuities, accurately calculating properties for square well and square shoulder potentials. This advance improves simulations in molecular dynamics.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Area of Science:

Computational physics
Chemical physics
Materials science

Background:

The constant force approach is a valuable simulation technique.
Handling potentials with discontinuities presents computational challenges.
Accurate simulation of phase diagrams and surface tension is crucial for materials science.

Purpose of the Study:

To extend the constant force approach for potentials with multiple discontinuities.
To validate the extended method using square well and square shoulder potentials.
To assess the method's applicability for calculating thermodynamic properties.

Main Methods:

Extension of the constant force approach.
Application to square well potentials with two discontinuities.
Analysis of square well plus square shoulder potentials with three discontinuities.
Comparison with discontinuous molecular dynamics and Monte Carlo simulations.

Main Results:

Accurate calculation of square well single phase properties, vapor-liquid phase diagram, and surface tension.
Good agreement for internal energies of the combined potential.
Validation against established simulation techniques.

Conclusions:

The extended constant force approach effectively handles potentials with multiple discontinuities.
The method shows good agreement with simulation data for thermodynamic properties.
This extension is readily implementable in standard molecular dynamics packages.