Openmm Python Packages

openff-toolkit

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

acellera-openff-toolkit

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

forcefill

Fills the gaps in your force field.

pytim

a python package for the interfacial analysis of molecular simulations

cvpack

Useful Collective Variables for OpenMM

openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

cellsim

Physics-first, uncertainty-honest in-silico cell and drug-response simulator (Python). Validated docking/ADMET input layer (Vina, OpenFF, xTB), cell-level PK/PD modules, and a cell/colony engine under construction toward a validated interactive dish.

mdscribe

A toolset for molecular dynamics

miniomm

A simple OpenMM wrapper for common-case MD runs

open3spn2

An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM

ommprotocol

A command line application to launch molecular dynamics simulations with OpenMM

mdhelper

A batteries-included toolkit of analysis modules and helper functions for molecular dynamics (MD) simulations.

cg-openmm

Tools to build coarse grained models and perform simulations with OpenMM

neoralab-openff-toolkit

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

openmm-transformer

A cleaner way to manage custom forces in OpenMM