openmm / openmm-tensorflowLinks
OpenMM plugin to define forces with neural networks
☆33Updated 5 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:
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 11 months ago
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 2 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆100Updated last year
- Spectral Gap Optimization of Parameters☆18Updated 5 years ago
- OpenMM plugin to interface with PLUMED☆68Updated 5 months ago
- Physical validation of molecular simulations☆56Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆75Updated 2 weeks ago
- Scripts to interface TorchANI NNP with NAMD☆32Updated 2 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆64Updated 3 years ago
- learning coarse-grained force fields☆63Updated 3 years ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- Atoms In Molecules Neural Network Potential☆106Updated 5 years ago
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- High level API for using machine learning models in OpenMM simulations☆119Updated last month
- ☆84Updated 11 months ago
- A stripped-down set of just antechamber, sqm, and tleap.☆32Updated 3 years ago
- Δ-QML for medicinal chemistry☆102Updated 3 months ago
- Experimental and calculated small molecule hydration free energies☆120Updated 2 years ago
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 7 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 3 years ago
- Automatic Mutual Information Noise Omission☆15Updated 10 months ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 5 years ago
- A package for all physics based/related models☆53Updated 10 months ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆47Updated 3 years ago
- High-performance operations for neural network potentials☆93Updated 5 months ago
- An example of how to write a plugin for OpenMM☆31Updated last year
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 10 months ago
- Accelerated sampling framework with autoencoder-based method☆23Updated 5 years ago
- ☆10Updated 5 years ago