TmoleX—A graphical user interface for TURBOMOLE

Journal of Computational Chemistry - Tập 31 Số 16 - Trang 2967-2970 - 2010
Claudia Steffen1, Klaus Thomas1, Uwe Huniar1, Arnim Hellweg1, Oliver Rubner2, Alexander Schroer3
1COSMOlogic GmbH & Co. KG, Burscheider Strasse 515, D‐51381 Leverkusen, Germany
2Institut für Physikalische Chemie, Universität Münster, D-48149 Münster, Germany
3Physikalisches Institut, Universitat Bonn, D-53115 Bonn, Germany

Tóm tắt

AbstractWe 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

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Tài liệu tham khảo

10.1002/(SICI)1521-3773(19990712)38:13/14<1894::AID-ANIE1894>3.0.CO;2-H

10.1073/pnas.0408036102

10.1103/RevModPhys.79.291

TURBOMOLE a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH 1989–2007 TURBOMOLE GmbH since2007; available fromhttp://www.turbomole.com.

10.1002/jcc.540100111

10.1016/0009-2614(93)89151-7

10.1007/BF00128336

PuTTY available fromhttp://www.chiark.greenend.org.uk/∼sgtatham/putty.

TmoleX Client available fromhttp://www.cosmologic.de/tmolex‐client.

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Journal of Computational Chemistry

Tập 31 Số 16

2967-2970

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