Hi,
On Sun, Jan 29, 2017 at 11:19 AM, Saman Yousuf ali
<saman.yousufali64.yahoo.com> wrote:
> Dear All,I want to track only solute-solute backbone hydrogen bonds. If my protein residues are from 1-200 and ligand number is 201 (name LIG) then how to modify following script to calculate hydrogen bonds between protein-ligand.
> hbond Backbone :1-12.C,O,N,H avgout BB.avg.dat series uuseries bbhbond.gnu
Just modify your mask selection to include the ligand and add the
'nointramol keyword:
hbond Backbone :1-12.C,O,N,H|:201 nointramol ...
Hope this helps,
-Dan
--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Mon Jan 30 2017 - 09:00:06 PST
