3D DOCK: Difference between revisions
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=== Author / Distributor === | === Author / Distributor === | ||
See [http://www.bmm.icnet.uk/docking/] | See [http://www.bmm.icnet.uk/docking/ 3D Dock] | ||
=== Description === | === Description === | ||
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-User manual available in /usr/local/3D_Dock/docs/ | -User manual available in /usr/local/3D_Dock/docs/ | ||
-More information at [http://www.bmm.icnet.uk/docking/] | -More information at [http://www.bmm.icnet.uk/docking/ 3D Dock] | ||
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=== System === | === System === | ||
64-bit Linux | |||
Revision as of 11:34, 6 February 2013
Category
Computational Chemistry
Program On
pcluster
Version
2.0
Author / Distributor
See 3D Dock
Description
A suite of protein docking programs, including FTDock and RPScore (MultiDock is not available here).
Running Program
Example Shell script to run one of the sample files provided in /usr/local/3D_Dock/tutorial
To run a serial job (serial.sh):
#!/bin/csh cd working_directory /usr/local/3D_Dock/scripts/preprocess-pdb.perl -pdb 1FTL.pdb /usr/local/3D_Dock/bin/ftdock -static 2pka.parsed -mobile 5pti.parsed
To submit a 10 hour long serial job to the batch queue:
pcluster> ugsub T1-i1-t1-10h serial.sh
Documentation
-User manual available in /usr/local/3D_Dock/docs/
-More information at 3D Dock
Installation
-Installed in /usr/local/3D_Dock/
-PDB files preprocessing perl scripts installed in /usr/local/3D_Dock/scripts.
-The executables in /usr/local/3D_Dock/bin are for serial jobs.
System
64-bit Linux