Force field development with GOMC, a fast new Monte Carlo molecular simulation code

• Main Author: Mick, Jason Richard
• Language: EN
• Published: Wayne State University 2016
• Subjects: Chemical engineering|Molecular physics|Computer science
• Online Access: http://pqdtopen.proquest.com/#viewpdf?dispub=10105010

<p> In this work GOMC (GPU Optimized Monte Carlo) a new fast, flexible, and free molecular Monte Carlo code for the simulation atomistic chemical systems is presented. The results of a large Lennard-Jonesium simulation in the Gibbs ensemble is presented. Force fields developed using the code are also presented. To fit the models a quantitative fitting process is outlined using a scoring function and heat maps. The presented <i>n</i>-6 force fields include force fields for noble gases and branched alkanes. These force fields are shown to be the most accurate LJ or n-6 force fields to date for these compounds, capable of reproducing pure fluid behavior and binary mixture behavior to a high degree of accuracy.</p>