VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Tue Apr 24 2007 - 11:28:31 CDT

On Tue, 24 Apr 2007, amit dong wrote:

AD> Hi VMD community,
AD> Is there any way I can calculate total number of H-bonds in a pdb file. I
AD> know I can visulaize them and count them manually, but is there any other
AD> method. Even "measure h-bond" measures h-bonds between 2 selections. But
AD> here I want total H-bonds in a protein.

there is nothing that says the two selections have to be different.
just feed it the selection for the whole protein twice.

axel.

AD> Any help will be much appreciated.
AD> Thanks
AD> AD
AD> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey_at_cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.