Hi,
On Thu, Sep 28, 2017 at 3:10 PM, Thakur, Abhishek <axt651.miami.edu> wrote:
>
> I want to know is there any way to identify that at which step this interaction has occurred?
Yes, but it's not straightforward. You essentially need to "grep" that
specific combination from the hydrogen bond vs time file (i.e. the
file written by the 'hbond' 'out' keyword). E.g.,
grep "(961+1637+)" solventhb.dat
Bridging time series data sets are on my infamous to-do list...
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 Oct 02 2017 - 06:00:10 PDT
