openmm / openmm-tensorflowLinks
OpenMM plugin to define forces with neural networks
☆32Updated 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:
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆72Updated this week
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- An example of how to write a plugin for OpenMM☆31Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 9 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆98Updated 10 months ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 5 years ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Spectral Gap Optimization of Parameters☆18Updated 5 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆42Updated 3 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
- Physical validation of molecular simulations☆56Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆69Updated last year
- learning coarse-grained force fields☆61Updated 3 years ago
- An open source Python framework for transition interface and path sampling calculations.☆110Updated 3 weeks ago
- Scripts to interface TorchANI NNP with NAMD☆30Updated last year
- MDAnalysis wrapper around Packmol☆31Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated 2 weeks ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆29Updated 8 months ago
- Martini 3 small-molecule database☆60Updated 9 months ago
- A stripped-down set of just antechamber, sqm, and tleap.☆31Updated 3 years ago
- OpenMM plugin to interface with PLUMED☆66Updated 3 months ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 3 years ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- Experimental and calculated small molecule hydration free energies☆116Updated 2 years ago
- High level API for using machine learning models in OpenMM simulations☆109Updated 2 months ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆63Updated 3 years ago
- Automatic Mutual Information Noise Omission☆15Updated 7 months ago
- Collective variables by artificial neural networks☆9Updated 3 years ago
- Best Practices article intended for LiveCoMS☆41Updated 5 years ago