Code for the Entropy Pipeline

Repository for molecular dynamics simulations

Molecular Dynamics in the Open

PDBFixer fixes problems in PDB files

LAMMPS inputs and data files

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

A Schema for Quantum Chemistry

Lightweight GTFS Analysis

Quantum Chemistry in Rust, Author Brent

Geometrical Counter-Poise Correction

Runtime installer for Python applications

Computational Modelling of Social Systems

Computing Diffusion Coefficients in Macromolecular Simulations: The Diffusion Coefficient Tool for VMD

A stripped-down set of just antechamber, sqm, and tleap.

Parameter/topology editor and molecular simulator

Conversion tool for molecular simulations

Flashing Dell BIOS images on Linux systems

Developer repository for the LATTE code

End-To-End Molecular Dynamics (MD) Engine using PyTorch

A python module for manipulating cartesian and internal coordinates.

A general implementation of cosmo-sac models

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

Functions implementing the PC-SAFT equation of state, including association, electrolyte and dipole terms

Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.

A highly efficient, flexible, and accurate implementation of thermodynamic EOS powered by automatic differentiation

A jfreechart extension for triangular plots (ternary diagrams).

Pairwise interaction segment activity coefficients, reference implementation in Python

A Benchmark Implementation of COSMO-SAC

LVPP sigma-profile database