deepmodeling / rid-kitLinks
Reinforced dynamics
☆51Updated 8 months ago
Alternatives and similar repositories for rid-kit
Users that are interested in rid-kit are comparing it to the libraries listed below
Sorting:
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- Scripts to interface TorchANI NNP with NAMD☆32Updated 2 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆90Updated 10 months ago
- Poltype 2: Automated Parameterization for AMOEBA☆51Updated last month
- Martini 3 small molecule database☆68Updated 2 months 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…☆55Updated 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…☆95Updated last week
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- byteff source code☆76Updated 9 months ago
- OpenMM plugin to interface with PLUMED☆71Updated last month
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- The pDynamo molecular modeling and simulation program☆42Updated 2 weeks ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆40Updated 4 years ago
- High level API for using machine learning models in OpenMM simulations☆132Updated 3 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 weeks ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- Enable cheminformatics and quantum chemistry☆77Updated last year
- psi4+RDKit☆104Updated 6 months ago
- Trusted force field files for gromacs☆64Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- An elementary MD simulation program written in python☆24Updated 4 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- Δ-QML for medicinal chemistry☆104Updated 7 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆127Updated last week
- An application for configuring and running simulations with OpenMM☆75Updated last month
- Physical validation of molecular simulations☆57Updated 2 months ago
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year