openmm / openmm-tensorflowLinks
OpenMM plugin to define forces with neural networks
☆32Updated 6 years ago
Alternatives and similar repositories for openmm-tensorflow
Users that are interested in openmm-tensorflow are comparing it to the libraries listed below
Sorting:
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆105Updated last year
- learning coarse-grained force fields☆65Updated 4 years ago
- An open source Python framework for transition interface and path sampling calculations.☆116Updated last month
- Experimental and calculated small molecule hydration free energies☆133Updated 3 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆46Updated 4 years ago
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆99Updated last week
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆68Updated 3 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- OpenMM plugin to interface with PLUMED☆74Updated 3 weeks ago
- A stripped-down set of just antechamber, sqm, and tleap.☆33Updated 4 years ago
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 7 years ago
- A package for all physics based/related models☆54Updated last year
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Updated last month
- Rigid Body Dynamics with OpenMM☆12Updated 7 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Updated last year
- ☆86Updated 4 months ago
- Δ-QML for medicinal chemistry☆106Updated 9 months ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆118Updated 7 years ago
- Automatic Mutual Information Noise Omission☆15Updated last year
- Physical validation of molecular simulations☆57Updated last month
- High level API for using machine learning models in OpenMM simulations☆141Updated last week
- Accelerated sampling framework with autoencoder-based method☆23Updated 6 years ago
- tmQM dataset files☆64Updated 10 months ago
- Spectral Gap Optimization of Parameters☆18Updated 5 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆65Updated 2 months ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆45Updated 5 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 4 years ago
- Enhanced sampling methods for molecular dynamics simulations☆42Updated 3 years ago