Python package to process electronic structure calculation data (e.g., continuum solvation free energy) and statistical mechanics data (e.g., NASA polynomials) from Gaussian16, Arkane and related s…

Molecular Dynamics Simulation Properties Analysis (MD-SPA) will ease the extraction of relevant property information.

Functions to generate LAMMPS inputs for alchemical calculations.

Converts an xyz file to an RDKit mol object

tools for optimizing valence terms in OpenFF force fields

tools for optimizing valence terms in OpenFF force fields

Literally Interpreting esPalOMA parameters

internal benchmarking code

Force field fitting analysis utilities

fix your SMILES

Chemical dataset curation

Helper for generating qca-dataset-submission submissions

This package wraps the package ZENO in a compatible way with MDAnalysis.

This mbuild recipe allows for the generation of complex monomers with controlled tacticity.

Cookiecutter for mBuild recipes

Streaming analysis from running MD simulations.

A software tool based on Monte Carlo methods, ZENO computes material properties at nanoscale.

Differentiable, Hardware Accelerated, Molecular Dynamics

Store and retrieve RESP/RESP2 partial charges for small molecules

Python implementation of the multistate Bennett acceptance ratio (MBAR)

the simple alchemistry library

Additional information about the article "Revisiting the Pseudo-supercritical path Method: An Improved Formulation for the Alchemical Calculation of Solid-Liquid Coexistence"

A friendly Python library for multistate analysis with MICS and MBAR

Force fields produced by the Open Force Field Initiative

A package for atom-typing as well as applying and disseminating forcefields

A hierarchical, component based molecule builder

Gromacs to Lammps simulation converter

Python version of the amazing Reaction Mechanism Generator (RMG).