Learning free energy landscapes using artificial neural networks
☆14Nov 30, 2017Updated 8 years ago
Alternatives and similar repositories for ann_sampling
Users that are interested in ann_sampling are comparing it to the libraries listed below
Sorting:
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Jun 9, 2021Updated 4 years ago
- ☆10Feb 25, 2021Updated 5 years ago
- ☆14May 13, 2020Updated 5 years ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆13Dec 7, 2021Updated 4 years ago
- Jupyter book and content for "Machine Learning for Molecular Dynamics" course☆13Apr 7, 2022Updated 3 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Apr 1, 2024Updated last year
- Training code used to optimize reaxff force field (via LAMMPS)☆20May 29, 2017Updated 8 years ago
- Generate Ramachandran plots for single PDB structure and as heatmap for MD trajectory☆11Apr 6, 2022Updated 3 years ago
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆12Dec 1, 2025Updated 3 months ago
- Convenience functions for VMD-TCL scripting☆14Jul 16, 2025Updated 8 months ago
- Get access to our MD data files.☆31Nov 22, 2023Updated 2 years ago
- ☆12Dec 13, 2023Updated 2 years ago
- PyEMMA Jupyter Notebooks☆14Jan 28, 2021Updated 5 years ago
- A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling metho…☆22Sep 26, 2024Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆43Dec 16, 2022Updated 3 years ago
- Automatic CHARMM-GUI browser interaction with Python☆18Mar 20, 2023Updated 3 years ago
- Repository of the data for PLUMED Masterclass 22.3☆14Jul 10, 2024Updated last year
- PiViewer: an open-source tool for automated detection and display of pi-pi interactions☆14Jun 6, 2018Updated 7 years ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Mar 13, 2018Updated 8 years ago
- Builder for molecular systems☆17Feb 3, 2026Updated last month
- Software Suite for Advanced General Ensemble Simulations☆90Feb 24, 2023Updated 3 years ago
- Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…☆21Jun 27, 2024Updated last year
- The gmx_rrcs script is designed to calculate the residues-residues contact scores (rrcs) from a trajectory file generated by GROMACS.☆18Jun 16, 2025Updated 9 months ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆136May 24, 2024Updated last year
- Main repository for METAGUI3☆20Jun 19, 2021Updated 4 years ago
- For the purpose of post progressing of MD carried by gromacs☆23Jul 2, 2025Updated 8 months ago
- generative neural network trained with physics knowledge☆14Mar 8, 2021Updated 5 years ago
- A Python library for constructing polymer topologies and coordinates☆18Sep 23, 2025Updated 5 months ago
- A TCL code for the calculation of mass/number density of a system.☆19Jun 21, 2024Updated last year
- Script to check required packages for Schrödinger suite on Linux machine☆13Updated this week
- A collection of useful tutorials for Protein Science☆18Jun 29, 2015Updated 10 years ago
- Free Energy Landscape analysis tool.☆29Feb 15, 2025Updated last year
- Geometric super-resolution for molecular geometries☆42Jun 15, 2022Updated 3 years ago
- A Python package to improve the accessibility and reproducibility of enhanced sampling simulations☆15May 16, 2018Updated 7 years ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆24Jun 8, 2024Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Nov 27, 2022Updated 3 years ago
- A Jupyter extension for fsspec☆17Aug 27, 2025Updated 6 months ago
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated last week
- Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)☆33Jul 17, 2024Updated last year