deepmodeling / rid-kitLinks
Reinforced dynamics
☆51Updated 10 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☆47Updated 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
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆98Updated last week
- Enhanced sampling methods for molecular dynamics simulations☆42Updated 3 years ago
- Martini 3 small molecule database☆69Updated 3 months ago
- Poltype 2: Automated Parameterization for AMOEBA☆51Updated 2 weeks ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆91Updated last year
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- ☆24Updated 7 months ago
- The pDynamo molecular modeling and simulation program☆44Updated 2 months ago
- byteff source code☆77Updated 11 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆104Updated last year
- Diffusion model for transition state prediction☆44Updated 2 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 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…☆55Updated last year
- OpenMM plugin to interface with PLUMED☆73Updated 2 weeks ago
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 4 years ago
- An elementary MD simulation program written in python☆24Updated 4 years ago
- Get access to our MD data files.☆30Updated 2 years ago
- High level API for using machine learning models in OpenMM simulations☆141Updated this week
- Force-field-enhanced Neural Networks optimized library☆80Updated last month
- learning coarse-grained force fields☆65Updated 4 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆42Updated 4 years ago
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- Trusted force field files for gromacs☆68Updated last year
- Δ-QML for medicinal chemistry☆105Updated 8 months ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆32Updated this week