choderalab / openmm-tutorialsLinks
Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM
☆49Updated 7 years ago
Alternatives and similar repositories for openmm-tutorials
Users that are interested in openmm-tutorials are comparing it to the libraries listed below
Sorting:
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆114Updated 6 years ago
- OpenMM plugin to define forces with neural networks☆33Updated 5 years ago
- How to analyze molecular dynamics data with PyEMMA☆76Updated 6 years ago
- An application for configuring and running simulations with OpenMM☆71Updated last month
- learning coarse-grained force fields☆62Updated 3 years ago
- psi4+RDKit☆101Updated 2 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆74Updated this week
- Atoms In Molecules Neural Network Potential☆106Updated 5 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 3 weeks ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆47Updated 3 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Get access to our MD data files.☆29Updated last year
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated last month
- A stripped-down set of just antechamber, sqm, and tleap.☆31Updated 3 years ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Updated last week
- Enable cheminformatics and quantum chemistry☆75Updated last year
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- Structure-informed machine learning for kinase modeling☆56Updated this week
- An open set of tools for automating tasks relating to small molecules☆67Updated 3 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆47Updated 4 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Trusted force field files for gromacs☆53Updated 8 months ago
- ☆65Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆85Updated 5 months ago
- High level API for using machine learning models in OpenMM simulations☆114Updated last week
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆46Updated 3 years ago
- Accelerated sampling framework with autoencoder-based method☆23Updated 5 years ago
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 10 months ago