luigibonati / data-driven-CVs
Supporting material for the paper "Data driven collective variables for enhanced sampling"
☆18Updated 11 months ago
Alternatives and similar repositories for data-driven-CVs:
Users that are interested in data-driven-CVs are comparing it to the libraries listed below
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆10Updated last year
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 5 years ago
- MLP training for molecular systems☆46Updated last week
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆10Updated 4 months ago
- Repository of the data for PLUMED Masterclass 22.3☆13Updated 9 months ago
- ☆63Updated 4 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆45Updated 4 years ago
- Automated calculation of cavity in molecular cages☆19Updated last month
- A comprehensive tool for analyzing liquid solvation structure.☆50Updated 9 months ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆16Updated 6 months ago
- MACE-OFF23 models☆31Updated 3 months ago
- tmQM dataset files☆53Updated last month
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 10 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated 2 weeks ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- ☆14Updated 5 months ago
- ☆43Updated 2 years ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆38Updated 2 years 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
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆18Updated 2 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- ☆27Updated 3 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆21Updated 5 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆105Updated 2 weeks ago
- Martini 3 small-molecule database☆59Updated 8 months ago
- ☆55Updated last month
- Gromacs Topology Files for common Ionic Liquids☆20Updated 5 months ago