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:
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- learning coarse-grained force fields☆65Updated 4 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆95Updated this week
- A stripped-down set of just antechamber, sqm, and tleap.☆33Updated 4 years ago
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 6 months ago
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 7 years ago
- Experimental and calculated small molecule hydration free energies☆127Updated 3 years ago
- Physical validation of molecular simulations☆57Updated 2 months ago
- High level API for using machine learning models in OpenMM simulations☆132Updated 3 weeks ago
- Scripts to interface TorchANI NNP with NAMD☆32Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆71Updated last month
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Updated 3 years ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆44Updated 5 years ago
- Δ-QML for medicinal chemistry☆104Updated 7 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 5 months ago
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- Spectral Gap Optimization of Parameters☆18Updated 5 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 4 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- Accelerated sampling framework with autoencoder-based method☆23Updated 6 years ago
- ☆86Updated 2 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated last week
- tmQM dataset files☆60Updated 8 months ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆47Updated 4 years ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆117Updated 6 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆47Updated last year
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Updated last year
- MDAnalysis wrapper around Packmol☆34Updated 2 years ago