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(Created page with "= Molden = __TOC__ ==Description== Molden is a package for displaying Molecular Density from the Ab Initio packages GAMESS-UK, GAMESS-US, and GAUSSIAN and the Semi-Empirical p...")
 
(Running Molden on Terra)
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===Running Molden on Terra ===
 
===Running Molden on Terra ===
To search a Molden module on Grace:
+
To search a Molden module on Terra:
 
  [ netID@cluster ~]$ '''ml spider molden'''
 
  [ netID@cluster ~]$ '''ml spider molden'''
 
To load a specific "Molden" package:
 
To load a specific "Molden" package:

Revision as of 13:18, 6 May 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

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

To search a Molden module on Grace:

[ netID@cluster ~]$ mla molden

To find detailed information about a specific "Molden" package (including how to load the modules) on Grace:

[ netID@cluster ~]$ ml spider Molden/5.8

To load the dependent modules as instructed before "Molden/5.8" module is available to load:

 [ netID@cluster ~]$ ml iccifort/2020.4.304  impi/2019.9.304

To launch Molden:

 [ netID@cluster ~]$ molden