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Difference between revisions of "SW:Molden"

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(Running Molden on Grace)
(Running Molden on Terra)
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===Running Molden on Terra ===
 
===Running Molden on Terra ===
To search a Molden module on Terra:
+
Search for Molden modules on Terra:
  [ netID@cluster ~]$ '''ml spider molden'''
+
  [ netID@cluster ~]$ '''mla molden'''
 
To load a specific "Molden" package:
 
To load a specific "Molden" package:
 
  [ netID@cluster ~]$ '''ml Molden/5.7-intel-2017b'''
 
  [ netID@cluster ~]$ '''ml Molden/5.7-intel-2017b'''

Revision as of 23:22, 1 June 2021

Molden

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

Search for Molden modules on Terra:

[ netID@cluster ~]$ mla 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