Re: [AMBER] CPPTRAJ hbond Analysis

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Tue, 19 Dec 2017 09:23:10 -0500

The 'jpeg' keyword doesn't create a JPEG directly. As I indicated
before (and as the manual states) it creates a gnuplot script that you
can run with gnuplot to create the jpeg. Also, the keyword is all
lowercase. I strongly recommend that you read the manual. For this
cpptraj input:

secstruct :1-22 out dsp.gnu jpeg

you would then run:

gnuplot dsp.gnu

after cpptraj completes to create the jpeg.

-Dan

On Mon, Dec 18, 2017 at 5:36 PM, Rana Rehan Khalid <rrkhalid.umich.edu> wrote:
> Dear Sir I tried this command with jpeg option but no image open ""error
> message show jpeg not a jpeg file."
> This command i used
>
> secstruct :1-22 out dsp.gnu JPEG
> secstruct :1-22 out dsp.gnu dsp.jpeg
>
> Kindly guide thanks.
>
> On Mon, Dec 18, 2017 at 11:52 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
>> You could use the 'jpeg' option with gnuplot output to generate
>> gunplot input that will automatically create a JPEG image for you when
>> run.
>>
>> -Dan
>>
>> On Mon, Dec 18, 2017 at 6:04 AM, Rana Rehan Khalid <rrkhalid.umich.edu>
>> wrote:
>> > I tried it but no data show in xmgrace. Sir
>> >
>> > On Mon, Dec 18, 2017 at 3:47 PM, Hai Nguyen <nhai.qn.gmail.com> wrote:
>> >
>> >> May be changing file extension would help?
>> >>
>> >> (.gnu -> .agr)
>> >>
>> >> Hai
>> >>
>> >> On Mon, Dec 18, 2017 at 4:17 AM Rana Rehan Khalid <rrkhalid.umich.edu>
>> >> wrote:
>> >>
>> >> > Dear Amber Users
>> >> >
>> >> > I follow the tutorial of Hbond analysis with CPPTRAJ the file
>> >> bbhbond.gnu
>> >> > size is 844 mb which is very big file to open in gnuplot. Because i
>> tried
>> >> > to open it many time in gnuplot but its not open. Can anyone tell me
>> how
>> >> I
>> >> > can open it. or can I convert .gnu to .agr to visualize the plot.
>> here is
>> >> > the command I used to get bbhbond.gnu file.
>> >> >
>> >> > hbond Backbone :1-189.C,O,N,H avgout BB.avg.dat series uuseries
>> >> > bbhbond.gnu
>> >> >
>> >> > Regards.
>> >> > _______________________________________________
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>> >> >
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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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>>
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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 Tue Dec 19 2017 - 06:30:04 PST
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