[MMTK] Correct Hydrogens

Stuart Murdock s.e.murdock at soton.ac.uk
Wed May 26 23:35:21 CEST 2004


I have PDB formatted files (for proteins) which have some missing 
hydrogen atoms. I would like
 to be able to read them into MMTK from the PDB file without the correct 
additional hydrogens being
introduced by MMTK. I would like to analyse sub-sections of proteins 
with MMTK, which are not the
complete molecule.

I can currently do this by simply not performing the


statement in the file PDB.py when creating peptide chains and deleting 
any undefined atoms, but was
wondering if there was a cleaner way of doing this without editing any 

Any suggestions would be great.




Stuart Murdock Ph.D,
Research Fellow,
Dept. of Chemistry / E-Science,
University of Southampton,
Highfield, Southampton,
SO17 1BJ, United Kingdom

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