Difference between revisions of "SW:Molden"
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===Running Molden on Grace=== | ===Running Molden on Grace=== | ||
| − | + | Search for a Molden module on Grace: | |
[ netID@cluster ~]$ '''mla molden''' | [ netID@cluster ~]$ '''mla molden''' | ||
| − | + | Find the dependencies for the "Molden" package on Grace: | |
[ netID@cluster ~]$ '''ml spider Molden/5.8''' | [ netID@cluster ~]$ '''ml spider Molden/5.8''' | ||
| − | + | Load the "Molden/5.8" module listing the required dependcies first: | |
| − | [ netID@cluster ~]$ '''ml iccifort/2020.4.304 impi/2019.9.304 | + | [ netID@cluster ~]$ '''ml iccifort/2020.4.304 impi/2019.9.304 Molden/5.8''' |
| − | + | Launch Molden: | |
| − | |||
| − | |||
[ netID@cluster ~]$ '''molden''' | [ netID@cluster ~]$ '''molden''' | ||
[[Category:Software]] | [[Category:Software]] | ||
Revision as of 00:22, 2 June 2021
Molden
Contents
Description
Molden is a package for displaying Molecular Density from the Ab Initio packages GAMESS-UK, GAMESS-US, and GAUSSIAN and the Semi-Empirical packages Mopac/Ampac
Homepage: https://www3.cmbi.umcn.nl/molden/
Access
There are a variety of Molden modules supported on Terra and Grace.
To purge unnecessary modules before getting started:
[ netID@cluster ~]$ ml purge
Running Molden on Terra
To search a Molden module on Terra:
[ netID@cluster ~]$ ml spider molden
To load a specific "Molden" package:
[ netID@cluster ~]$ ml Molden/5.7-intel-2017b
or
[ netID@cluster ~]$ Molden/5.8-foss-2018a
Running Molden on Grace
Search for a Molden module on Grace:
[ netID@cluster ~]$ mla molden
Find the dependencies for the "Molden" package on Grace:
[ netID@cluster ~]$ ml spider Molden/5.8
Load the "Molden/5.8" module listing the required dependcies first:
[ netID@cluster ~]$ ml iccifort/2020.4.304 impi/2019.9.304 Molden/5.8
Launch Molden:
[ netID@cluster ~]$ molden
