artie93 / CompChemToolBox
tricky problems, but smart solutions for Computational Chemistry
☆17Updated last year
Alternatives and similar repositories for CompChemToolBox
Users that are interested in CompChemToolBox are comparing it to the libraries listed below
Sorting:
- Config files for my GitHub profile.☆14Updated 8 months ago
- ☆54Updated 2 years ago
- Martini 3 small-molecule database☆60Updated 8 months ago
- The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…☆21Updated 3 months ago
- Force fields in various formats☆26Updated last year
- a Python library and CLI for the molecular dynamics simulation package Q☆20Updated last year
- binding free energy estimator 2☆115Updated 3 weeks ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆45Updated 4 years ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆65Updated 2 weeks ago
- Trusted force field files for gromacs☆47Updated 6 months ago
- A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison☆15Updated last year
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆69Updated 3 months ago
- GridMAT-MD membrane analysis program☆24Updated 6 years ago
- Density based object completion over PBC.☆30Updated 5 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆81Updated 3 weeks ago
- ☆65Updated last year
- ☆39Updated 10 months ago
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆59Updated last year
- Implementations of different GNNs from scratch for chemists☆117Updated last week
- ☆31Updated 7 months ago
- ☆125Updated last year
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆33Updated last year
- PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems☆15Updated 3 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆63Updated last year
- Pipeline converting PDB files to docking-ready PDBQT format☆12Updated 3 weeks ago
- Python implementation of Dynamical Network Analysis☆13Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆76Updated last year
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆35Updated 3 years ago
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 2 years ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆23Updated this week