Dear AMBER
I am using V18.01
This is my input
Trajin md1.mdcrd
Trajin md2.mdcrd
autoimage
hbond MyHB distance 3.5 angle 135 :1,82 out 182xnhb.dat avgout
182xavghb.dat nointramol series
hbond MyHB distance 3.5 angle 135 :2,82 out 282xnhb.dat avgout
282xavghb.dat nointramol series
hbond MyHB distance 3.5 angle 135 :3,82 out 382xnhb.dat avgout
382xavghb.dat nointramol series
hbond MyHB distance 3.5 angle 135 :18,82 out 1882xnhb.dat avgout
1882xavghb.dat nointramol series
hbond MyHB distance 3.5 angle 135 :12,82 out 1282xnhb.dat avgout
1282xavghb.dat nointramol series
run
Error as below
AUTOIMAGE: To box center based on center of mass, anchor is first molecule.
[hbond MyHB distance 3.5 angle 135 :1,82 out 182xnhb.dat avgout
182xavghb.dat nointramol series]
HBOND: Searching for Hbond donors/acceptors in region specified by :1,82
Only looking for intermolecular hydrogen bonds.
Distance cutoff = 3.500, Angle Cutoff = 135.000
Writing # Hbond v time results to 182xnhb.dat
Writing Hbond avgs to 182xavghb.dat
Time series data for each hbond will be saved for analysis.
[hbond MyHB distance 3.5 angle 135 :2,82 out 282xnhb.dat avgout
282xavghb.dat nointramol series]
Warning: DataSet 'MyHB[UU]' already present.
Error: Could not initialize action [hbond]
1 errors encountered reading input.
Warning: Set 'MyHB[UU]' contains no data.
Warning: File '182xnhb.dat' has no sets containing data.
Warning: File '282xnhb.dat' has no sets containing data.
TIME: Total execution time: 0.0476 seconds.
Error: Error(s) occurred during execution.
Thank you
On Mon, Feb 14, 2022 at 1:39 PM Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi,
>
> It should be no problem to run any number of 'hbond' calculations in a
> single run. When you say the script is not running, what do you mean
> exactly? Is there an error/warning? Does it crash? Also, what version
> of cpptraj are you using?
>
> -Dan
>
> On Mon, Feb 14, 2022 at 12:18 PM Lara rajam <lara.4884.gmail.com> wrote:
> >
> > Dear AMber
> > I am trying to calculate the multiple specific hbond in the single run.
> > How to give the syntax ?
> > For example
> >
> > hbond MyHB distance 3.5 angle 135 :1,78 out 178xnhb.dat avgout
> > 178xavghb.dat nointramol series
> >
> >
> > hbond MyHB distance 3.5 angle 135 :3,78 out 378xnhb.dat avgout
> > 378xavghb.dat nointramol series
> >
> >
> > When I give like this the script is not running
> >
> > Any help is appreciated !
> > _______________________________________________
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> > AMBER.ambermd.org
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>
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Received on Mon Feb 14 2022 - 12:00:02 PST
