RUBi-ZA / MD-TASKLinks
Tool suite for analysing molecular dynamics trajectories using network analysis and PRS
☆52Updated 7 months ago
Alternatives and similar repositories for MD-TASK
Users that are interested in MD-TASK are comparing it to the libraries listed below
Sorting:
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆89Updated 5 months ago
- The public versio☆76Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- Fully automated high-throughput MD pipeline☆86Updated last week
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆72Updated last week
- The official repository of Uni-pKa☆89Updated 9 months ago
- Trusted force field files for gromacs☆65Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆42Updated last year
- Analysis of non-covalent interactions in MD trajectories☆65Updated last year
- ☆69Updated 2 years ago
- ☆67Updated 2 months ago
- ☆40Updated last year
- ☆61Updated 3 weeks ago
- ☆34Updated last year
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- ☆101Updated 10 months ago
- ☆77Updated 2 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆70Updated 2 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆63Updated 2 weeks ago
- Kinase-focused fragment library☆67Updated last month
- A pocket volume analyzer for use in protein modeling.☆59Updated 3 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆79Updated 11 months ago
- ☆69Updated last year
- A collections of scripts for working molecular dynamics simulations☆45Updated 5 months ago
- Force Fields☆66Updated 11 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆67Updated 4 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago