Hello!
You are trying to create multiple datasets with the same name:
>>>Warning: DataSet 'MyHB[UU]' already present.
Try running the same script but changing the name of the dataset for
each hbond command, like:
hbond MyHB01 distance 3.5 angle 135 :1,82 out 182xnhb.dat avgout
hbond MyHB02 distance 3.5 angle 135 :2,82 out 282xnhb.dat avgout
hbond MyHB03 distance 3.5 angle 135 :3,82 out 382xnhb.dat avgout
etc.
Hope that helps!
Rodrigo.
On Mon, Feb 14, 2022 at 12:55 PM Lara rajam <lara.4884.gmail.com> wrote:
>
> 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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> > > http://lists.ambermd.org/mailman/listinfo/amber
> >
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> > http://lists.ambermd.org/mailman/listinfo/amber
> >
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Received on Mon Feb 14 2022 - 12:30:02 PST
