Difference between revisions of "JUSTUS2/Software/Molden"
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+ | ------------------------ /opt/bwhpc/common/modulefiles ------------------------- |
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+ | chem/molden/5.2.1 |
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Revision as of 18:16, 30 November 2015
Description | Content |
---|---|
module load | chem/molden |
Availability | bwUniCluster | BwForCluster_Chemistry |
License | Free. See: Copyright CMBI |
Citing | Molden-Reference |
Links | Homepage | Documentation |
Graphical Interface | Yes |
Contents
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 list of versions currently available on all bwHPC-C5-Clusters can be obtained from the
Cluster Information System CIS
{{#widget:Iframe |url=https://cis-hpc.uni-konstanz.de/prod.cis/bwUniCluster/chem/molden |width=99% |height=200 |border=1 }}
Open the above links by using the right mouse button and select "open in a new window" or "open in a new tab".
On the command line interface of any bwHPC cluster, a list of the available versions using
'module avail chem/molden/version'.
$ module avail chem/molden ------------------------ /opt/bwhpc/common/modulefiles ------------------------- chem/molden/5.2.1
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
3.2.1 Command-Line
Once the module Molden is loaded, the binaries molden and gmolden can be directly executed:
$ molden
3.2.2 Graphical User Interface (GUI)
$ gmolden &
3.2.3 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