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MOE
Overview
MOE (Molecular Operating Environment) is a fully integrated drug discovery software package. The vendor website gives an overview of the product.
A number of versions are available – see Setup Procedure below.
Restrictions on use
This software is licensed for use by only one research group. You must be in the moe unix group to access the software.
Only one copy of the software may be run at once anywhere on campus. i.e. two CSF users cannot use it at the same time, and equally one CSF user and a desktop user cannot use it at the same time. If the software is already in use you will see the error:
---------- moe: Can't check out license 'moe 2012.10': Licensed number of users already reached (-4) ----------
Set up procedure
To access the software please load the appropriate modulefile (the most recent version is listed first):
module load apps/binapps/moe/2016.0801 (16 March 2017 - not working, under investigation) module load apps/binapps/moe/2016.08 module load apps/binapps/moe/2015.1001 module load apps/binapps/moe/2015.10 module load apps/binapps/moe/2014.09 module load apps/binapps/moe/2013.08 module load apps/binapps/moe/2012.10 module load apps/binapps/moe/2011.10
Running the application
MOE is primarily a visualisation tool so you will need to connect to the CSF using:
ssh -X username@csf.itservices.manchester.ac.uk # # That's an UPPERcase X
to have the display exported to your local desktop. See further information about how to start X-Windows and GUI applications on the CSF.
MOE should not be run directly on the login node – please use qrsh. for example:
qrsh -V -l inter -l short moe
If you require longer than 1 hour of wallclock time replace ‘short’ with ‘twoday’
Further info
Documentation, including tutorials, and release notes is available via the ‘Help’ menu of the GUI. This documentation is searchable.
Updates
2014.09 was patched April 2015 – referred to as 2014.0901 above but loaded using the same modulefile as before.
2014.09 was installed Dec 2014.
2012.10 installed Dec 2012.
2011.10 installed Sept 2012.