tiwarylab / RAVE
Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
☆42Updated 4 years ago
Alternatives and similar repositories for RAVE:
Users that are interested in RAVE are comparing it to the libraries listed below
- Automatic Mutual Information Noise Omission☆14Updated 5 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆66Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 9 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆44Updated 4 years ago
- A package for all physics based/related models☆45Updated 6 months ago
- A fast solver for large scale MBAR/UWHAM equations☆38Updated 6 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆19Updated 9 months ago
- ☆61Updated 2 months ago
- Python library for adaptive QM/MM methods☆27Updated 5 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆99Updated 3 weeks ago
- OpenMM plugin to interface with PLUMED☆66Updated last week
- MLP training for molecular systems☆43Updated this week
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- Spectral Gap Optimization of Parameters☆17Updated 4 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆65Updated this week
- Repository of the data for PLUMED Masterclass 22.3☆13Updated 8 months ago
- ☆28Updated 7 months ago
- Robust Equilibration Detection☆19Updated 2 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 7 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆82Updated last month
- MDANCE is a flexible n-ary clustering package for all applications.☆51Updated this week
- A python package for performing GROMACS simulation ensembles☆13Updated this week
- ☆52Updated last year
- Martini 3 small-molecule database☆57Updated 6 months ago
- Collective variables by artificial neural networks☆9Updated 2 years ago
- tmQM dataset files☆50Updated 6 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago