Using neural networks for enhanced sampling in computational biophysics
☆16Aug 17, 2017Updated 9 years ago
Alternatives and similar repositories for tf_metadynamics
Users that are interested in tf_metadynamics are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆10Jul 24, 2022Updated 4 years ago
- Jupyter Notebook showing how to plot FES, histograms and time-series data using Matplotlib.☆13Dec 21, 2020Updated 5 years ago
- A script for analysing well tempered metadynamics☆11Apr 8, 2021Updated 5 years ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆11Apr 9, 2021Updated 5 years ago
- Pipeline for protein folding using PconsC and Rosetta☆18May 21, 2018Updated 8 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling metho…☆25Sep 26, 2024Updated 2 years ago
- ☆15Jun 11, 2024Updated 2 years ago
- Using supervised machine learning to build collective variables for accelerated sampling☆28Jun 26, 2018Updated 8 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- Main code repository for the PLUMED-GUI plugin for VMD☆17Jan 22, 2026Updated 9 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Feb 11, 2021Updated 5 years ago
- JS/HTML5 webapp for setting up custom GPU-accelerated OpenMM molecular dynamics simulations.☆12Nov 14, 2017Updated 8 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Sep 17, 2018Updated 8 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Convenience functions for VMD-TCL scripting☆14Apr 3, 2026Updated 6 months ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 years ago
- Useful Collective Variables for OpenMM☆23Oct 21, 2026Updated last week
- ☆12Jan 15, 2016Updated 10 years ago
- Tool for finding atomic environments in crystal structures☆24Mar 6, 2026Updated 7 months ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Predicting the effect of mutations on protein stability and protein-protein interaction affinity.☆10Mar 29, 2021Updated 5 years ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- 工程优化方法中的“最速下降法”和“DFP拟牛顿法”的 C 语言实现☆11Jul 21, 2014Updated 12 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Testing out GCNN for charge prediction☆12Nov 27, 2025Updated 11 months ago
- Some of useful tcl scripts to analyse data from VMD☆16Aug 2, 2022Updated 4 years ago
- Computational Statistical Mechanics Tutorials☆15Nov 29, 2012Updated 13 years ago
- ☆19Jul 6, 2023Updated 3 years ago
- Layered Chemical Identifier☆14Jun 12, 2026Updated 4 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- Repository of the data for PLUMED Masterclass 22.3☆15Jul 10, 2024Updated 2 years ago
- A step-by-step tutorial to run Molecular Dynamics Simulations with enhanced sampling of a pepitide using PLUMED implemented in GROMACS to…☆16Mar 4, 2024Updated 2 years ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 5 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.
- Development version of the pbctools plugin for VMD.☆17Aug 19, 2025Updated last year
- ☆11May 12, 2026Updated 5 months ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 9 years ago
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆26Oct 22, 2025Updated last year
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 7 months ago
- ☆14Oct 16, 2022Updated 4 years ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆20Aug 14, 2020Updated 6 years ago