mpurg / qtoolsLinks
a Python library and CLI for the molecular dynamics simulation package Q
☆20Updated last year
Alternatives and similar repositories for qtools
Users that are interested in qtools are comparing it to the libraries listed below
Sorting:
- ☆67Updated 2 years ago
- ☆39Updated last year
- binding free energy estimator 2☆124Updated 2 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆70Updated 7 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆78Updated 2 years ago
- ☆20Updated 2 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆66Updated 2 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated 2 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆56Updated 3 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated 3 weeks ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆61Updated this week
- Simple protein-ligand complex simulation with OpenMM☆86Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆143Updated last month
- Pipeline converting PDB files to docking-ready PDBQT format☆21Updated 3 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 3 months ago
- Fully automated high-throughput MD pipeline☆64Updated last month
- Different run and analysis scripts as described in the research guides.☆13Updated 3 years ago
- A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison☆18Updated 2 years ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 6 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆27Updated this week
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆28Updated 3 years ago
- The public versio☆61Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 4 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆51Updated 3 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Updated 4 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆154Updated last month
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Updated 3 years ago
- The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…☆22Updated 6 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- ☆51Updated 2 months ago