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We need a script for that

lbasurto's picture
Submitted by lbasurto on Thu, 06/05/2014 - 13:30

We need to write python or perl script that will generate a CLUSTER file for fragment analysis.

Building on what we already have, we could use the memebership files that we already use for DOS calculations in donor-acceptor systems.

These membership files are tied to the XMOL.DAT file for the complete structure. So, we can use them to create a CLUSTER file that will list the atoms according to the memebership files.

Any volunteers? I will offer you a glass of water if you do it.