BrooksResearchGroup-UM / pyCHARMM-Workshop
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.
☆65Updated last month
Alternatives and similar repositories for pyCHARMM-Workshop:
Users that are interested in pyCHARMM-Workshop are comparing it to the libraries listed below
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆57Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆75Updated 8 months ago
- Simple protein-ligand complex simulation with OpenMM☆80Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆15Updated this week
- ☆64Updated last year
- ☆68Updated 7 months ago
- Fully automated high-throughput MD pipeline☆54Updated this week
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆106Updated 3 weeks ago
- A python module to plot secondary structure schemes☆25Updated last year
- The public versio☆44Updated last year
- ☆55Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆27Updated 3 weeks ago
- The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…☆19Updated this week
- Trusted force field files for gromacs☆44Updated 3 months ago
- ☆39Updated 7 months ago
- ☆30Updated 4 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated last year
- binding free energy estimator 2☆109Updated 2 months ago
- ☆52Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆84Updated last month
- Random Acceleration Molecular Dynamics in GROMACS☆34Updated 7 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆40Updated last week
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆32Updated last week
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- Analysis of non-covalent interactions in MD trajectories☆51Updated last month
- ☆34Updated 10 months ago