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.

Home Assistant Itho Daalderop Amber heatpump integration.

Amber Electric pricing RestApi 2 MQTT

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.

Molecular Dynamics - Simulation Analysis and Preparation Suite

Python-based softwares for QM and MD data extraction.

A Snakemake workflow for analyzing AMBER molecular dynamics simulations.

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/).

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

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