The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
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Updated
Jul 2, 2024 - Python
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
This repository provides scripts for running NPT MD simulations using OpenMM, specifically designed for use on the PHX cluster.
Python Suite for Advanced General Ensemble Simulations
A project (and object) for storing, manipulating, and converting molecular mechanics data.
a python package for the interfacial analysis of molecular simulations
Simulation-Enabled Estimation of Kinetic Rates - Version 2
Set up relative free energy calculations using a common scaffold
A batteries-included toolkit of analysis modules and helper functions for molecular dynamics (MD) simulations.
Useful Collective Variables for OpenMM
An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM
A physical property evaluation toolkit from the Open Forcefield Consortium.
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Extended Phase-Space Simulations with OpenMM
Unified Free Energy Dynamics (UFED) simulations with OpenMM
G96 format based reporter for OpenMM
Absolute solvation free energy calculations with OpenFF and OpenMM
Experiments with expanded ensembles to explore chemical space
Tools to study LLPS in IDP systems using the OpenMM python API
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