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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...")
 
(Access)
 
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==Access==
 
==Access==
 
There are a variety of Molden modules supported on Terra and Grace.<br>
 
There are a variety of Molden modules supported on Terra and Grace.<br>
To purge unnecessary modules before getting started:
 
  [ netID@cluster ~]$ '''ml purge'''
 
  
 
===Running Molden on Terra ===
 
===Running Molden on Terra ===
To search a Molden module on Grace:
+
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'''
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===Running Molden on Grace===
 
===Running Molden on Grace===
To search a Molden module on Grace:
+
Search for a Molden module on Grace:
 
  [ netID@cluster ~]$ '''mla molden'''
 
  [ netID@cluster ~]$ '''mla molden'''
To find detailed information about a specific "Molden" package (including how to load the modules) on Grace:
+
Find the dependencies for the "Molden" package on Grace:
 
  [ netID@cluster ~]$ '''ml spider Molden/5.8'''
 
  [ netID@cluster ~]$ '''ml spider Molden/5.8'''
To load the dependent modules as instructed before "Molden/5.8" module is available to load:
+
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'''
To launch Molden:
+
Launch Molden:
 
   [ netID@cluster ~]$ '''molden'''
 
   [ netID@cluster ~]$ '''molden'''
  
 
[[Category:Software]]
 
[[Category:Software]]

Latest revision as of 23:23, 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.

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