MOLDEN

Overview

MOLDEN is a pre- and post processing program of molecular and electronic structure, developed by G.Schaftenaar at CMBI, in the Netherlands.

MOLDEN 5.9.2 is available on CSF3 and was compiled with gcc 4.8.5 / 11.4.0 (Slurm)

Restrictions on use

There are no restrictions on access to MOLDEN but users should read and observe the Copyright notice.

Set up procedure

You will need to connect to the CSF using ssh -X to have the display exported to your local machine. You should then load one of the MOLDEN modulefiles:

module load apps/gcc/molden/7.3       # CSF (Slurm) only
module load apps/gcc/molden/5.9.2

Further information about how to start X-Windows and GUI applications on the CSF.

Running the application

The software is launched using the command molden.

If you need to run the software for more than a few minutes using significant CPU or memory resources you may be requested to run it via a compute node using qrsh.

# Start a 1-hour interactive (with graphics) shell
srun-x11 -p interactive -t 0-1 

module load apps/gcc/molden/7.3
molden

qrsh -l short bash
module load apps/gcc/molden/5.9.2
molden &

Further info

Detailed information about using the software can be found on the MOLDEN website.

Updates

Version 5.9.2 was released on 20/12/2018