We present enhancements in Monte Carlo simulation speed and functionality within an open-
source code, gRASPA, which uses graphical processing units (GPUs) to achieve significant …

We present several new major features added to the Monte Carlo (MC) simulation code
Brick-CFCMC for phase-and reaction equilibria calculations (https://gitlab …

py-MCMD, an open-source Python software, provides a robust workflow layer that manages
communication of relevant system information between the simulation engines NAMD and …

MoSDeF-GOMC is a python interface for the Monte Carlo software GOMC to the Molecular
Simulation Design Framework (MoSDeF) ecosystem. MoSDeF-GOMC automates the …

Summary alchemlyb is an open-source Python software package for the analysis of
alchemical free energy calculations, an important method in computational chemistry and …

The Fischer–Tropsch synthesis (FTS) is central in the Gas-to-Liquids (GTL) process, which is
commercially used in the production of environmentally benign transportation fuels from …

This study introduces recommendations for conducting molecular simulations of vapor
adsorption, with an emphasis on enhancing the accuracy, reproducibility, and comparability …

Molecular Mechanics (MM) simulations (eg, molecular dynamics and Monte Carlo) provide a
third method of scientific discovery, adding to the traditional theoretical and experimental …

Based on the TraPPE force field, previously unknown values of the parameters of the
intermolecular interaction potential of trans-decalin were determined. Parametrization was …

Flexibility of metal-organic frameworks (MOFs) plays an important role in their applications
for adsorption separations, energy and gas storage, and drug delivery. Here, we …