ArticleThe journal of physical chemistry. B2022
Refinement of the Optimized Potentials for Liquid Simulations Force Field for Thermodynamics and Dynamics of Liquid Alkanes.
Article in The journal of physical chemistry. B, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Predicting the Self-Diffusion Coefficient of Atmospheric Organic Aerosol Components via Molecular Dynamics Simulations.ACS omega · 2026Article
- Zwitterionic Polymer Electrolytes With Dipole-Rotation-Assisted Ion Conduction for Solid Lithium Metal Batteries.Advanced materials (Deerfield Beach, Fla.) · 2026Article
- How Long Is Long Enough? Extrapolation of Machine-Learning Interatomic Potentials for Oligomeric and Polymeric Systems.Journal of chemical theory and computation · 2026Article
- Surfactants promote the transport of hydrophilic compounds through hydrophobic nanopores in leaves: mechanistic insights.Scientific reports · 2026Article
- Predicting Distribution Coefficients (LogD) of Cyclic Peptides Using Molecular Dynamics Simulations.Pharmaceutical research · 2025Article
- Validating Structural Predictions of Conjugated Macromolecules in Espaloma-Enabled Reproducible Workflows.International journal of molecular sciences · 2025Article
- Review
- Using physical property surrogate models to perform accelerated multi-fidelity optimization of force field parameters.Digital discovery · 2023Article
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Authors and funding
3 authors.
Funding
Abstract
Torsion and Lennard-Jones parameters of the optimized potentials for liquid simulations (OPLS) all-atom force field have been refined for describing thermodynamics and dynamics of a wide range of liquid alkanes. Monte Carlo statistical mechanics (MC) and molecular dynamics (MD) simulations were carried out. For thermodynamics properties, MC simulations with truncated electrostatic interactions performed very closely to MD simulations with a Verlet neighbor list and the particle mesh Ewald algorithm. The average errors in comparison with experimental data for computed properties were improved with the modified force field (OPLS/2020), especially for long-chain alkanes. For liquid densities, heats of vaporization, and free energies of hydration, the average errors are 0.01 g/cm
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