Difference between revisions of "JUSTUS2/Software/Molden"
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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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| − | |- |
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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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| + | = Usage = |
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| − | </big> |
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| + | Once the module ''Molden'' is loaded, the binaries '''molden''' (Command-Line) and '''gmolden''' (GUI) can be directly executed: |
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| − | {{#widget:Iframe |
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| + | == Command-Line == |
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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 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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| − | |||
| − | == Usage == |
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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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| − | ==== Command-Line ==== |
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| − | Once the module ''Molden'' is loaded, the binaries '''molden''' and '''gmolden''' can be directly executed: |
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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 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 |
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 Usage
Once the module Molden is loaded, the binaries molden (Command-Line) and gmolden (GUI) can be directly executed:
2.1 Command-Line
$ molden
2.2 Graphical User Interface (GUI)
$ gmolden &
