Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM

Repository for the results of saltswap that are necessary for a first publication

Conda environment for C++ development with OpenMM

Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accompanies https://doi.org/10.3390/e20050318

Rigid Body Dynamics with OpenMM

Using supervised machine learning to build collective variables for accelerated sampling

Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO.

Bacterial porin permeation calculation examples for iapetus

A plugin to add Gaussian surface area model to OpenMM

A graphical interface to run OpenMM simulations in UCSF Chimera.

📓 Overview the OpenMM Molecular Dynamics Engine

A tool for modeling different kinase conformations with various ligand binding poses.

A cleaner way to manage custom forces in OpenMM

An OpenMM plugin implementing the AGBNP implicit solvent model

AtomsMM is an OpenMM customization for the ATOMS group at UFRJ/Brazil

OpenMM benchmark Repo

Collection of Python scripts to setup and run simulations with OpenMM

dockerfile for openmm

Restrained ensemble molecular dynamics method implementation for small angle scattering data.