MOE

Overview

MOE (Molecular Operating Environment) is a fully integrated drug discovery software package. The vendor website gives an overview of the product.

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. Access to this group is granted by Richard Bryce.

Only one copy of the visualisation software moe may be run at once anywhere on campus (more copies can be run using moebatch). 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:

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moe: Can't check out license 'moe 2018.01':

Licensed number of users already reached (-4)

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Set up procedure

To access the software please load the appropriate modulefile (the most recent version is listed first):

module load apps/binapps/moe/2024.06
module load apps/binapps/moe/2022.02
module load apps/binapps/moe/2020.09
module load apps/binapps/moe/2019.0102
module load apps/binapps/moe/2019.0101
module load apps/binapps/moe/2019.01
module load apps/binapps/moe/2018.01

Running the application

GUI

MOE is primarily a visualisation tool so you will need to connect to the CSF using:

 ssh -X username@csf3.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.

MacOS users should connect to the CSF via the Virtual Desktop Service, x2go. Connecting directly from the terminal may give the error ‘StartFrame: glXMakeCurrent error!’.

MOE should not be run directly on the login node – please use qrsh. for example:

module load apps/binapps/moe/2020.09
qrsh -V -l short moe

Use of threads

In Potential Setup: Forcefield Selection and Configuration for your input file, please ensure that you have set the number of threads to either 1 or if you are submitting a parallel job, to the same number of cores that you are requesting.

Serial batch job submission

In order to make sure your job doesn’t fail if the limited MOE licenses are currently in use when your job is run you should run the moe-liccheck.sh as shown in the job below.

Example jobscript

#!/bin/bash --login
#$ -cwd

module load apps/binapps/moe/2020.09

. $MOEROOT/moe-liccheck.sh

moebatch input.svl

Parallel batch job submission

In order to make sure your job doesn’t fail if the limited MOE licenses are currently in use when your job is run you should run the moe-liccheck.sh as shown in the job below.

Example jobscript

#!/bin/bash --login
#$ -cwd
#$ -pe smp.pe 4
module load apps/binapps/moe/2020.09

. $MOEROOT/moe-liccheck.sh

# In Potential Setup: Forcefield Selection and Configuration for your input file, please ensure
# that you have set the number of threads to either 1 or if you are submitting a parallel job
moebatch input.svl

Submit with qsub jobscript where jobscript is the name of your jobscript file.

Further info

Documentation, including tutorials, and release notes is available via the ‘Help’ menu of the GUI. This documentation is searchable.