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Author Topic: Structures with more than 99,999 atoms  (Read 1426 times)
kirill
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Structures with more than 99,999 atoms
« on: April 11, 2008, 02:53:14 PM »

  FIRST/FRODA code was modified to implement Hybrid-36 (http://cci.lbl.gov/hybrid_36/) PDB format. Now PDB files can handle up to 87,440,031 ATOM with unique serial numbers and up to 24,36,111 residue sequence numbers per chain. The difference between "traditional" and hybrid-36 PDB files becomes evident only if there are more than 99,999 atoms in the file.
  The processing of a structure with more than 99,999 atoms with FRODA will be available only on stand alone FIRST/FRODA, the on-line version of FRODA will stay with processing of structures with less than 99,999 atoms. On-line FIRST will be able to analyze structures with more than 99,999 atoms.
   It is possible to upload zipped PDB stucture to web FIRST/FRODA.
   I added encode_hybrid_36.py Python script to util directory and attached it to this post. This script converts PDB files to hybrid-36 format.
   Please test out large PDB structures and let me know if you notice any problems with it.


* encode_hybrid_36_py.txt (14.61 KB - downloaded 1 times.)
« Last Edit: August 20, 2008, 02:10:54 PM by kirill » Logged
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