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 4 months ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆64Updated last year
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆19Updated 8 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆16Updated 8 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆43Updated 4 years ago
- A fast solver for large scale MBAR/UWHAM equations☆38Updated 5 months ago
- Spectral Gap Optimization of Parameters☆17Updated 4 years ago
- A package for all physics based/related models☆44Updated 5 months ago
- MLP training for molecular systems☆42Updated this week
- Python library for adaptive QM/MM methods☆26Updated 5 years ago
- Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)☆31Updated 7 months ago
- ☆61Updated 2 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆98Updated this week
- Repository of the data for PLUMED Masterclass 22.3☆13Updated 7 months ago
- Temperature generator for Replica Exchange MD simulations☆27Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆65Updated 3 months ago
- MDANCE is a flexible n-ary clustering package for all applications.☆43Updated 2 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 7 months ago
- Scripts to interface TorchANI NNP with NAMD☆30Updated last year
- learning coarse-grained force fields☆59Updated 3 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆43Updated 3 years ago
- A python package for performing GROMACS simulation ensembles☆13Updated last week
- ☆52Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 7 months ago
- A Python toolkit for the analyis of lipid membrane simulations☆29Updated 2 months ago
- Physical validation of molecular simulations☆56Updated last month