TmoleX—A graphical user interface for TURBOMOLE

TLDR

TmoleX is a graphical user interface for TURBOMOLE that aims to make the program easy to use while providing high flexibility. Implemented in Java, it lets users build molecular structures, run calculations, and visualize results on Linux, Windows, or Mac, either locally or on remote computers. The tool is expected to be valuable for users ranging from beginners to experts. © 2010 Wiley Periodicals, Inc., J Comput Chem 2010.

Abstract

Abstract We herein present the graphical user interface (GUI) TmoleX for the quantum chemical program package TURBOMOLE. TmoleX allows users to execute the complete workflow of a quantum chemical investigation from the initial building of a structure to the visualization of the results in a user friendly graphical front end. The purpose of TmoleX is to make TURBOMOLE easy to use and to provide a high degree of flexibility. Hence, it should be a valuable tool for most users from beginners to experts. The program is developed in Java and runs on Linux, Windows, and Mac platforms. It can be used to run calculations on local desktops as well as on remote computers. © 2010 Wiley Periodicals, Inc. J Comput Chem 2010