JUSTUS2/Software/Molden

Molden
module load	chem/molden
Availability	bwUniCluster
License	free, Copyright CMBI
Citing	Reference
Links	Homepage; Documentation
Graphical Interface	Yes

1 Description

Molden is a software package for displaying molecular coordinates, molecular orbitals, electron densities from various quantum chemical software packages and supports contour and 3-D grid plots. Moreover, Molden supports many output formats including postscript, povray, OpenGL and hpgl.

2 Versions and Availability

A current list of the versions available on the bwUniCluster and bwForClusters can be obtained from the Cluster Information System: CIS Information on Molden

On the command line interface of any bwHPC cluster, a list of the available i versions using

$ module avail chem/molden

3 Usage

3.1 Loading the module

You can load the default version of Molden with the command

$ module load chem/molden

If you wish to load a specific (older) version of Molden, you can do so using e.g.

$ module load chem/molden/5.1

to load the version 5.1

3.2 Software Binaries

Once the module Molden is loaded, the binaries molden and gmolden can be directly executed:

$ molden

or

$ gmolden

3.2.1 Binary options

Available binary options can be taken from the binary help:

$ molden -h

or from the website.

4 Examples

To visualize the cartesian coordinates of one molecule stored in the file molecule.xyz without automatic conversion to Z-matrix, execute:

$ molden -a molecule.xyz

5 Version-Specific Information

For specific information about version X, see the information available via the module system with the command

$ module help chem/molden/X

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