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Search results for python openmm

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22 search results found
Openmmtools ⭐ 214
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Perses ⭐ 163
Experiments with expanded ensembles to explore chemical space
Yank ⭐ 150
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Pytim ⭐ 68
a python package for the interfacial analysis of molecular simulations
Openff Interchange ⭐ 57
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Openff Evaluator ⭐ 47
A physical property evaluation toolkit from the Open Forcefield Consortium.
Grand ⭐ 34
A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
Pysages ⭐ 33
Python Suite for Advanced General Ensemble Simulations
Seekr2 ⭐ 22
Simulation-Enabled Estimation of Kinetic Rates - Version 2
Ommprotocol ⭐ 20
A command line application to launch molecular dynamics simulations with OpenMM
Ufedmm ⭐ 20
Unified Free Energy Dynamics (UFED) simulations with OpenMM
Protons ⭐ 17
OpenMM testbed for constant-pH methodologies.
Transformato ⭐ 17
Set up relative free energy calculations using a common scaffold
Open3spn2 ⭐ 16
An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM
Openmm Tutorials ⭐ 15
Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM
Oeommtools ⭐ 12
Tool collection to integrate and mix OpenEye and OpenMM
Cg_openmm ⭐ 11
Tools to build coarse grained models and perform simulations with OpenMM
Absolv ⭐ 11
Absolute solvation free energy calculations with OpenFF and OpenMM
Smartsim Openmm ⭐ 7
SmartSim used to implement the DeepDriveMD workflow with OpenMM
Cvpack ⭐ 6
Useful Collective Variables for OpenMM
Mdtools ⭐ 5
Tools for running MD simulations in OpenMM
Mdhelper ⭐ 5
A batteries-included toolkit of analysis modules and helper functions for molecular dynamics (MD) simulations.
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