BrooksResearchGroup-UM / pyCHARMM-WorkshopLinks
pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the University of Michigan by Charles Brooks' Group, June 20-24.
☆72Updated this week
Alternatives and similar repositories for pyCHARMM-Workshop
Users that are interested in pyCHARMM-Workshop 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
- Fully automated high-throughput MD pipeline☆86Updated this week
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- ☆59Updated 3 weeks ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆52Updated 7 months ago
- Analysis of non-covalent interactions in MD trajectories☆66Updated 11 months ago
- ☆69Updated last year
- ☆34Updated last year
- The public versio☆75Updated 2 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆42Updated last year
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆23Updated last year
- Trusted force field files for gromacs☆65Updated last year
- Force Fields☆66Updated 11 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆63Updated last week
- A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison☆18Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- ☆68Updated 2 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆70Updated 2 years ago
- ☆65Updated 5 months ago
- ☆40Updated last year
- A collections of scripts for working molecular dynamics simulations☆44Updated 4 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆78Updated 11 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Statistical models for biomolecular dynamics☆40Updated 7 months ago
- ☆67Updated 2 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆68Updated 2 months ago
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆64Updated 10 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 8 months ago