On Thu, Jul 13, 2017 at 12:12 PM, Martina Devi
<martinadevi2011.gmail.com> wrote:
>
> Then I gave the command to find the hydrogen bond of the two adjacent
> Guanine and cytosine pair
> hbond out hb.dat :1,6 :2,5 :3:4 dist 2.5 avgout avg.dat
This isn't correct usage of the 'hbond' command; you've specified 3
general masks, but cpptraj expects only 1. What you probably want is:
hbond out hb.dat :1-6 nointramol dist 2.5 avgout avg.dat
Refer to the Amber 17 manual for full syntax details.
-Dan
>
> But the results showed the same as the above dat file.
>
> Where did the script go wrong?
> Thanks in advance
>
> Martina
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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 Thu Jul 13 2017 - 10:30:02 PDT
