JUSTUS2/Software/Molden: Difference between revisions
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{{Softwarepage|chem/molden}} |
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! Description !! Content |
! Description !! Content |
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| module load |
| module load |
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| chem/molden |
| chem/molden |
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| Availability |
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| [[bwUniCluster]] | [[BwForCluster_Chemistry]] |
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| License |
| License |
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| Links |
| Links |
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| [http://www.cmbi.ru.nl/molden Homepage] | [http://www.cmbi.ru.nl/molden Documentation] |
| [http://www.cmbi.ru.nl/molden/ Homepage] | [http://www.cmbi.ru.nl/molden Documentation] |
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| Graphical Interface |
| Graphical Interface |
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= Description = |
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'''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. |
'''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. |
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<br> |
<br> |
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== Versions and Availability == |
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A list of versions currently available on all bwHPC-C5-Clusters can be obtained from the |
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<br> |
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<big> |
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[https://cis-hpc.uni-konstanz.de/prod.cis/ Cluster Information System CIS] |
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</big> |
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{{#widget:Iframe |
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|url=https://cis-hpc.uni-konstanz.de/prod.cis/bwUniCluster/chem/molden |
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|width=99% |
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|height=200 |
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|border=1 |
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}} |
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<big><p style="color: red;">Open the above links by using the right mouse button and select "open in a new window" or "open in a new tab".</p></big> |
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<br> |
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On the command line interface of any bwHPC cluster, a list of the available versions using |
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'module avail chem/molden/version'. |
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<pre> |
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$ module avail chem/molden |
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------------------------ /opt/bwhpc/common/modulefiles ------------------------- |
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chem/molden/5.2.1 |
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</pre> |
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<br> |
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=== Loading the module === |
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You can load the default version of ''Molden'' with the command |
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<pre> |
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$ module load chem/molden |
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</pre> |
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If you wish to load a specific (older) version of ''Molden'', you can do so using e.g. |
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<pre> |
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$ module load chem/molden/5.1 |
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</pre> |
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to load the version 5.1 |
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<br> |
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<br> |
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=== Software Binaries === |
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<pre> |
<pre> |
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$ molden |
$ molden |
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</pre> |
</pre> |
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== Graphical User Interface (GUI) == |
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<pre> |
<pre> |
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$ gmolden & |
$ gmolden & |
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</pre> |
</pre> |
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[[File:molden_gui.jpg]] |
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==== Binary options ==== |
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Available binary options can be taken from the binary help: |
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<pre> |
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$ molden -h |
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</pre> |
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or from the [http://www.cmbi.ru.nl/molden/command.html website]. |
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<br> |
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== Examples == |
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To visualize the cartesian coordinates of one molecule stored in the file ''molecule.xyz'' without automatic conversion to Z-matrix, execute: |
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<pre> |
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$ molden -a molecule.xyz |
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</pre> |
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<br> |
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== Version-Specific Information == |
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For specific information about a special version , see the information available via the module system with the command |
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<pre> |
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$ module help chem/molden/version |
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</pre> |
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<br> |
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---- |
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[[Category:Chemistry software]][[Category:bwUniCluster]][[Category:bwForCluster_Chemistry]] |
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Latest revision as of 10:00, 23 April 2024
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The main documentation is available via |
| Description | Content |
|---|---|
| module load | chem/molden |
| License | Free. See: Copyright CMBI |
| Citing | Molden-Reference |
| Links | Homepage | Documentation |
| Graphical Interface | Yes |
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.
Usage
Once the module Molden is loaded, the binaries molden (Command-Line) and gmolden (GUI) can be directly executed:
Command-Line
$ molden
Graphical User Interface (GUI)
$ gmolden &
