MoSDeF-GOMC

MoSDeF-GOMC integrates with the GOMC simulation engine within the Molecular Simulation Design Framework (MoSDeF) to prepare, execute, and analyze Monte Carlo molecular simulations for estimating thermodynamic, phase, and adsorption properties.

Key Features:

• Automation of Workflow Components: Automates generation of initial coordinates, assignment of force field parameters, and creation of coordinate (PDB), connectivity (PSF), force field parameter, and simulation control files.
• Reproducibility: Encodes all relevant simulation parameters within a single workflow script to enable reproducible simulation setups.
• Comprehensive Workflow Management: Encapsulates simulation setup, execution, and data analysis into a single cohesive workflow script.

Scientific Applications:

• Adsorption Isotherm Prediction: Predicts adsorption isotherms for gases such as CO2 in materials like IRMOF-1.
• Free Energy Calculations: Calculates free energies of hydration for noble gases such as neon and radon across a wide temperature range.
• Vapor-Liquid Coexistence Curves: Determines vapor-liquid coexistence curves for mixtures including a four-component surrogate model for jet fuel S-8.

Methodology:

Performs Monte Carlo simulations via the GOMC engine, employing advanced sampling techniques to explore configurational space for equilibrium and thermodynamic property estimation.