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.

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

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.

Amber Electric pricing RestApi 2 MQTT

Home Assistant Itho Daalderop Amber heatpump integration.

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

Add NME and ACE chemical groups to protein terminal residues

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

Python-based softwares for QM and MD data extraction.

A Snakemake workflow for analyzing AMBER molecular dynamics simulations.

Molecular Dynamics - Simulation Analysis and Preparation Suite

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

Open Latest migration of supported web frameworks in Sublime Text.

A Home Assistant Custom Integration to use with Amber Electric WebSocket Services

Free energy calculation workflow with AMBER