Adaptive sampling algorithms for molecular transitions
☆30Jun 28, 2026Updated 4 months ago
Alternatives and similar repositories for adaptive_sampling
Users that are interested in adaptive_sampling are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Finding a lowest-energy pathway on a multidimensional landscape☆10Aug 4, 2023Updated 3 years ago
- ☆17Jun 6, 2026Updated 4 months ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆14Dec 7, 2021Updated 4 years ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆12Dec 27, 2024Updated last year
- Repository of the data for PLUMED Masterclass 22.3☆15Jul 10, 2024Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- A script for analysing well tempered metadynamics☆11Apr 8, 2021Updated 5 years ago
- ☆11Oct 18, 2019Updated 7 years ago
- Finds the committor function, the reactive current, and the transition rate for 2D problems using finite element method on mesh generated…☆11Jun 6, 2023Updated 3 years ago
- ☆10Jul 24, 2022Updated 4 years ago
- Python Suite for Advanced General Ensemble Simulations☆109Updated this week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆15Jun 23, 2020Updated 6 years ago
- Convenience functions for VMD-TCL scripting☆14Apr 3, 2026Updated 6 months ago
- Useful Collective Variables for OpenMM☆23Oct 21, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selec…☆12Oct 20, 2024Updated 2 years ago
- Jupyter Notebook showing how to plot FES, histograms and time-series data using Matplotlib.☆13Dec 21, 2020Updated 5 years ago
- Robust Equilibration Detection☆35Aug 6, 2026Updated 2 months ago
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆13Dec 1, 2025Updated 10 months ago
- The scripts for Gen-COMPAS framework☆83Updated this week
- ☆35May 31, 2023Updated 3 years ago
- This repo contains codes for QEq energy and force calculations, and the DP-QEq MD simulation☆13Jul 25, 2025Updated last year
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆15Sep 18, 2023Updated 3 years ago
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A versatile tool to investigate membrane☆11Dec 12, 2024Updated last year
- Machine learning potentials for modeling alloys across compositions☆13Oct 12, 2026Updated 2 weeks ago
- ☆15Apr 7, 2022Updated 4 years ago
- VMD Tcl language scripts of molecular dynamics modeling, analyzing, and visualization.☆11Apr 12, 2020Updated 6 years ago
- A Python package to compute and analyze transport properties.☆17Jul 27, 2025Updated last year
- ☆13Mar 16, 2026Updated 7 months ago
- Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble☆16Jul 12, 2024Updated 2 years ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Oct 16, 2026Updated 2 weeks ago
- MLP training for molecular systems☆62Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- analyze 1D (e)ABF simulation in NAMD☆11Nov 12, 2018Updated 7 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 years ago
- MDAnalysis tool to calculate membrane curvature.☆37Oct 23, 2026Updated last week
- Scripts for calculating RESP charges with Gaussian, starting only with .xyz file of your compound. Generate .mol2, .frcmod and .pdb with …☆10Mar 26, 2019Updated 7 years ago
- galaxydock_dl for public☆11Dec 22, 2024Updated last year
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆18Feb 21, 2024Updated 2 years ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆68Aug 27, 2026Updated 2 months ago