openmm
There are 2 repositories under openmm topic.
openforcefield / 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
Language:Python 297choderalab / openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Language:Python 235Experiments with expanded ensembles to explore chemical space
Language:Python 174An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Language:Python 171Marcello-Sega / pytim
a python package for the interfacial analysis of molecular simulations
Language:Python 76A project (and object) for storing, manipulating, and converting molecular mechanics data.
Language:Python 62essex-lab / grand
A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
Language:Python 50A physical property evaluation toolkit from the Open Forcefield Consortium.
Language:Python 50- PySAGES
SSAGESLabs / PySAGES
Python Suite for Advanced General Ensemble Simulations
Language:Python 49 Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM
Language:Jupyter Notebook 47AspirinCode / awesome-AI4ProteinConformation-MD
List of protein (enzymes and PPIs) conformations and molecular dynamics using generative artificial intelligence and deep learning
insilichem / ommprotocol
A command line application to launch molecular dynamics simulations with OpenMM
Language:Python 39- Language:C++ 33
msultan / SML_CV
Using supervised machine learning to build collective variables for accelerated sampling
Language:Jupyter Notebook 27quantaosun / Ambertools-OpenMM-MD
Open Source, Mostly just clicking mouse to finish a simulation with Ambertools and OpenMM. It was designed to use locally but another notebook to finish the simulaiton on Colab was attached as well.
Language:Jupyter Notebook 27seekrcentral / seekr2
Simulation-Enabled Estimation of Kinetic Rates - Version 2
Language:Python 26- Language:Python 22
OpenMM testbed for constant-pH methodologies.
Language:Python 20shirtsgroup / cg_openmm
Tools to build coarse grained models and perform simulations with OpenMM
Language:Python 19cabb99 / open3spn2
An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM
Language:Python 18atoms-ufrj / playmol
Playmol is a(nother) software for building molecular models
Language:Fortran 17cbc-univie / transformato
Set up relative free energy calculations using a common scaffold
Language:Python 17- Language:Python 14
JoaoRodrigues / openmm_scripts
Collection of Python scripts to setup and run simulations with OpenMM
Language:Python 13Exploring the conformational ensembles of protein-protein complexes with transformer-based generative neural networks
Language:Jupyter Notebook 12SimonBoothroyd / absolv
Absolute solvation free energy calculations with OpenFF and OpenMM
Language:Python 12Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accompanies https://doi.org/10.3390/e20050318
Language:Jupyter Notebook 11craabreu / openmm_rigidbody_plugin
Rigid Body Dynamics with OpenMM
Language:C++ 10AtomsMM is an OpenMM customization for the ATOMS group at UFRJ/Brazil
Language:Python 8RedesignScience / cvpack
Useful Collective Variables for OpenMM
Language:Python 8bbye98 / mdhelper
A batteries-included toolkit of analysis modules and helper functions for molecular dynamics (MD) simulations.
Language:Python 7CrayLabs / smartsim-openmm
SmartSim used to implement the DeepDriveMD workflow with OpenMM
Language:Python 7Package to fluctuate the number of counterions in an OpenMM simulation
Language:Jupyter Notebook 6Hekstra-Lab / mdtools
Tools for running MD simulations in OpenMM
Language:Python 6- simul-protein-small-molecule
pol-sb / simul-protein-small-molecule
Tools to study LLPS in IDP systems using the OpenMM python API
Language:Python 5
