mpurg / qtoolsLinks
a Python library and CLI for the molecular dynamics simulation package Q
☆20Updated 2 years ago
Alternatives and similar repositories for qtools
Users that are interested in qtools are comparing it to the libraries listed below
Sorting:
- ☆69Updated 2 years ago
- ☆40Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆79Updated last year
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆70Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- The public versio☆76Updated 2 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆89Updated 5 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆58Updated 3 weeks ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 2 months ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- binding free energy estimator 2☆136Updated last month
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆72Updated last week
- Fully automated high-throughput MD pipeline☆86Updated last week
- 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
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆30Updated this week
- Computational Chemistry Workflows☆56Updated 3 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆42Updated last year
- ☆24Updated 2 years ago
- A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison☆18Updated 2 years ago
- Pipeline converting PDB files to docking-ready PDBQT format☆21Updated 8 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆76Updated last month
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆53Updated 7 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆68Updated 2 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆39Updated 2 years ago
- Analysis of non-covalent interactions in MD trajectories☆65Updated last year
- MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral ang…☆26Updated last month
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆21Updated 7 months ago
- ☆25Updated last year
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 4 years ago