Difference between revisions of "JUSTUS2/Software/Molden"
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| + | {{Softwarepage|chem/molden}} |
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| − | <!--{| align="right" {{Table|width=40%}} --> |
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| + | |||
| − | {|{{Softwarebox}} |
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| + | {| width=600px class="wikitable" |
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|- |
|- |
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| + | ! Description !! Content |
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| − | ! colspan="2" style="text-align:center" | Molden |
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|- |
|- |
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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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|- |
|- |
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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 |
| − | | [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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|} |
|} |
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| − | == Description == |
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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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| − | |||
| − | == 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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| + | = Usage = |
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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: |
| + | == 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 & |
</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 |
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 &
