The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

A project (and object) for storing, manipulating, and converting molecular mechanics data.

A command line application to launch molecular dynamics simulations with OpenMM

A Package for Parametrization of Molecular Mechanics Force Fields

A collection of command-line tools (and Python functions) that can be used to work with data from the Amber Electric API.

Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run locally but allows simulations to be sent to powerful machines.

PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis

This code adds custom-made amino acids to the GROMACS forcefield directory.

Home Assistant Itho Daalderop Amber heatpump integration.

This is a tutorial to perform the lennard-jones parameter scaling for rs-remd (repulsive scaling remd) simulations for the amber package.

A Snakemake workflow for analyzing AMBER molecular dynamics simulations.

Molecular Dynamics - Simulation Analysis and Preparation Suite

Python-based softwares for QM and MD data extraction.

Open Latest migration of supported web frameworks in Sublime Text.

This repo contains a python script to obtain solvent sites according to https://watclust.wordpress.com/methodology/ using as input molecular dynamics in AMBER format (https://ambermd.org/).

xBFreE is a powerful and versatile tool for computing the Binding Free Energies using a variety of methods across popular Molecular Dynamics programs

[early prototype testing] An interactive point-and-click text interpreter with logic in python and UI in your browser.

MDStudio interface to Amber