TmoleX

module avail tmolex/

TmoleX is a graphical user interface to quickly handle Turbomole calculations.

While quantum chemistry suites have traditionally been developed for a command line or script based use, TmoleX allows you to do quantum chemistry after a few minutes of introduction. It is the perfect tool for occasional Turbomole use.

Usage

Open graphical interface

To get GUI connection, we recommend to open OnDemand —> Interactive Apps —> MetaCentrum Desktop.

On the desktop, click on the Xterm icon and load a chosen TmoleX module. According to version, type the name of the binary file (see below) to launch TmoleX.

To get a broader overview of GUI possibilities, view the Graphical access page.

TmoleX binaries

$ module avail tmolex/19
$ TmoleX19  # binary for tmolex/19 and tmolex/19-smp modules

$ module avail tmolex/21-mpi
$ TmoleX21  # binary for tmolex/2021, tmolex/2021-mpi and tmolex/2021-smp modules