weiHelloWorld / accelerated_sampling_with_autoencoder
Accelerated sampling framework with autoencoder-based method
☆24Updated 5 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:
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 5 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 11 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated 3 weeks ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆34Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆45Updated 3 years ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 2 years ago
- ☆13Updated 6 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 3 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆63Updated 2 years ago
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 6 years ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated 11 months ago
- Implementation of corrections for diffusion coefficients in membrane simulations.☆10Updated 2 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated 5 months ago
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 9 years ago
- MLP training for molecular systems☆46Updated 3 weeks ago
- ☆64Updated 4 months ago
- Automatic Mutual Information Noise Omission☆15Updated 7 months ago
- A python package for performing GROMACS simulation ensembles☆13Updated 2 weeks ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Collective variables by artificial neural networks☆9Updated 3 years ago