Hi,
Actually 'hbond' in cpptraj now supports imaged distances and angles -
just use the 'image' keyword with the 'hbond' command (make sure you
are using version 16). Also, if you only want intermolecular hydrogen
bonds use the 'nointramol' keyword as well.
-Dan
On Fri, Sep 16, 2016 at 2:24 AM, Francesco Gentile <fgentile.ualberta.ca> wrote:
> Hello,
> I am trying to perform an hbond analysis of the interactions occurring
> between a ligand and a protein in a MD simulation. My understanding is that
> if we want intramolecular hydrogen bonds (example: ligand-receptor or
> ligand-water) we have to use the autoimage command. Is that correct? Many
> thanks, cheers
>
> --
> Francesco Gentile
> PhD Student, Biophysics
> CCIS 3-215, Department of Physics
> 7-112, Li Ka Shing Centre for Health Research Innovation
> University of Alberta, Edmonton, AB T6G 2E1
> Canada
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--
-------------------------
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 Fri Sep 16 2016 - 06:30:02 PDT
