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PyRx On a super computer

PostPosted: Mon Jul 11, 2016 8:00 pm
by Tanjay
Hi,

I have pyrx on a super computer. It appears functional on the head node. It will submit the grid generation to the cluster, but incorrectly for our clusters. (This means it will submit all things in a way the cluster won't take it.

I would like to know how I can either make it write the script for "qsub PyRxAutoGridJob" somewhere so I can adopt it to our clusters and submit it myself.

thank you,

Tanjay

Re: PyRx On a super computer

PostPosted: Tue Jul 12, 2016 1:34 am
by sargis
Hi Tanjay,

PyRx assumes that your home folder is mounted on all cluster nodes and AutoDock executables are in the path. It creates PyRxAutoGridJob in .PyRx_workspace/Macromolecules/your_pdb.

You can locate https://sourceforge.net/p/pyrx/code/HEA ... pbsJobs.py in your installation and change it to match your cluster. I hope variable names are self descriptive and the code won't be hard to read and change.