weiHelloWorld / accelerated_sampling_with_autoencoderLinks
Accelerated sampling framework with autoencoder-based method
☆23Updated 6 years ago
Alternatives and similar repositories for accelerated_sampling_with_autoencoder
Users that are interested in accelerated_sampling_with_autoencoder are comparing it to the libraries listed below
Sorting:
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 7 years ago
- Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis☆18Updated 2 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Enhanced sampling methods for molecular dynamics simulations☆42Updated 3 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆45Updated 5 years ago
- Poltype 2: Automated Parameterization for AMOEBA☆51Updated 3 weeks ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆36Updated 7 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated 2 weeks ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆28Updated 5 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Spectral Gap Optimization of Parameters☆18Updated 5 years ago
- ☆45Updated 3 weeks ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆15Updated 10 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
- ☆61Updated 6 months ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆42Updated last week
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated 3 weeks ago
- ☆10Updated 6 years ago
- Temperature generator for Replica Exchange MD simulations☆29Updated 3 years ago
- Scripts to interface TorchANI NNP with NAMD☆32Updated 2 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆26Updated last year
- Package for reading, analysis and visualization of metadynamics HILLS☆39Updated 2 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 11 years ago
- AIMNet-NSE model☆47Updated 2 years ago
- A Python library for constructing polymer topologies and coordinates☆18Updated 4 months ago
- OpenMM plugin to define forces with neural networks☆32Updated 6 years ago