Issues with Mogul from CSDS 2014

Performing your own mogul speed test for a pdb ligand

• this is pretty easy first download test.ins or create it in an editor:

MOGUL OUTPUT FILE /dev/stdout
MOGUL MOLECULE FILE test.pdb
BOND ALL
ANGLE ALL

• Then download ideal coordinates for the ligand. For instance if you want to test out STU

curl ftp://ftp.ebi.ac.uk/pub/databases/msd/pdbechem/files/pdb/STU.pdb > test.pdb

• Run the test by

time /scratch/software/CSDS2013/bin/mogul -ins test.ins > /dev/null
7.128u 0.824s 0:08.00 99.2%	0+0k 0+0io 0pf+0w

• replace the path above the one for your mogul!
• It is pretty simple to script such tests.

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Page original version 7th January 2014, Updated 7th January 2014. Address problems, corrections and clarifications to buster-develop@globalphasing.com