JUSTUS2/Software/Molden: Difference between revisions
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{{Softwarepage|chem/molden}} |
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| ⚫ | |||
! colspan="2" style="text-align:center" | Molden |
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| module load |
| module load |
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| chem/molden |
| chem/molden |
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|- |
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| Availability |
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| [[bwUniCluster]], [[bwForCluster_Chemistry]] |
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| License |
| License |
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| Free. See: [http://www.cmbi.ru.nl/molden/CopyRight.html Copyright CMBI] |
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|Citing |
| Citing |
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| [http://www.cmbi.ru.nl/molden/ref.html Reference] |
| [http://www.cmbi.ru.nl/molden/ref.html Molden-Reference] |
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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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|- |
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| Graphical Interface |
| Graphical Interface |
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| [[#Graphical User Interface (GUI)|Yes]] |
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| Yes |
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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 current list of the versions available on the bwUniCluster and bwForClusters can be obtained from the Cluster Information System: [http://cis-hpc.uni-konstanz.de/prod.cis/Molden CIS Information on Molden] |
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On the command line interface of any bwHPC cluster, a list of the available i versions using |
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<pre> |
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$ module avail chem/molden |
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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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Once the module ''Molden'' is loaded, the binaries '''molden''' and '''gmolden''' can be directly executed: |
Once the module ''Molden'' is loaded, the binaries '''molden''' (Command-Line) and '''gmolden''' (GUI) can be directly executed: |
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== Command-Line == |
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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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or |
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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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<br> |
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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 version ''X'', see the information available via the module system with the command |
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<pre> |
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$ module help chem/molden/X |
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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 &
