Welcome
Featured projects
The software projects below are developed at the Center for Molecular Modeling (CMM) of the Ghent University.
Zeobuilder is a user-friendly GUI toolkit for the construction of advanced molecular models. Zeobuilder's main goal is to become the ultimate molecular editor, through an open and community-oriented development process.
MD-Tracks is a collection of command line tools and a Python package to facilitate and automate the analysis of molecular dynamics and monte carlo simulations.
TAMkin is a Python package for the vibrational analysis of molecular systems, and the derivation of chemical thermodynamic and kinetic properties such as equilibrium constants and reaction rates.
MolMod is an auxiliary Python package with basic components for molecular modeling applications or libraries. It is used by other software projects at the CMM.
HiPart is a program to analyze the electronic structure of molecules with fuzzy-atom partitioning methods.
FFit2 is a Python library for the calibration of force-field parameters based on electronic structure computations.
How to support these projects?
Our projects need your feedback to guarantee the continuity of the development work:
Visit the Registration page and become a registered user. The registration is completely free!
- Whenever you use Zeobuilder or MD-Tracks for scientific research, cite corresponding publications:
Zeobuilder: Zeobuilder/Citation
MD-Tracks: MD-Tracks/Citation
TAMkin: TAMkin/Citation
Contribute to the Development of Zeobuilder, MD-Tracks and TAMkin. (Programming skills are not mandatory.)
These feedback mechanisms are indispensable for future funding proposals. Registered users will also get access to the MailingLists and the Bug database.
News
March 2011: First release of FFit2. This version is still work in progress, certainly concerning the documentation
September 28, 2010: An improved version of TAMkin is made available, and a first edition of the "TAMkin tutorial" is available online!
August 2010: First release of HiPart.
February 2010: A version of TAMkin is available on the download page.
July 11, 2008: MD-Tracks-0.003 has been released. From now on, Tracks will be released under the name MD-Tracks.
July 4, 2008: The IZA Database of Zeolite structure is available in ZML format: Zeobuilder/IZALibrary
June 11, 2008: Zeobuilder announcement in the Journal of Chemical information and Modeling: ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks
March 26, 2008: Zeobuilder 0.003 (bug fixes) and Tracks 0.002 (bug fixes and new features) have been released.
March 7, 2008: The first draft of the Zeobuilder Tutorial is online: Zeobuilder/Tutorial
March 6, 2008: Zeobuilder 0.002 is released. This is a bug-fix release.
February 18, 2008: The site now hosts two projects: Zeobuilder and Tracks.
January 22, 2008: Moved the website to a publicly accessible server.
October 5, 2007: The Zeobuilder/InstallationGuide and the Download instructions have been completed.
October 1, 2007: The Registration page, the Bug database and the MailingLists are online!
September 20, 2007: The Zeobuilder website has been launched. The wiki pages and the Git repository viewer are online.
Contact Information
Supervisors
Prof. Dr. Michel Waroquier and Prof. Dr. Ir. Veronique Van Speybroeck
Center for Molecular Modeling
Ghent University
Technologiepark 903, B-9052 ZWIJNAARDE - BELGIUM
Tel: +32 9 264 65 59
Fax: +32 9 264 65 60
Email: Michel.Waroquier@UGent.be
Email: Veronique.VanSpeybroeck@UGent.be
Authors
Dr. ir. Toon Verstraelen (Zeobuilder, MD-Tracks, TAMkin, MolMod, FFit2)
Center for Molecular Modeling
Ghent University
Technologiepark 903, B-9052 ZWIJNAARDE - BELGIUM
Tel: +32 9 264 65 65
Email: Toon.Verstraelen@UGent.be
Dr. ir. An Ghysels (TAMkin)
Center for Molecular Modeling
Ghent University
Technologiepark 903, B-9052 ZWIJNAARDE - BELGIUM
Tel: +32 9 264 65 61
Email: An.Ghysels@UGent.be
Ir. Matthias Van Dichel (TAMkin)
Center for Molecular Modeling
Ghent University
Technologiepark 903, B-9052 ZWIJNAARDE - BELGIUM
Tel: +32 9 264 65 75
Email: Matthias.VanDichel@UGent.be
