Hi,
On Mon, May 24, 2021 at 10:00 AM Fabian Glaser <fabian.glaser.gmail.com> wrote:
>
> for atoms A1 inmask :1-3.CA i=1;i++
> for atoms A2 inmask :11-13.CA j=1;j++
> distance d$i-$j $A1 $A2 out disttest.dat
Maybe try using the atom mask variables separated by a period instead
of integers, something like:
distance d$A1.$A2 $A1 $A2 out disttest.dat
Hope this helps,
-Dan
>
> done
> done
>
>
> Which produces this output, which is ok but without atom and residue names.
>
> #Frame d1-1 d1-2 d1-3 d2-1 d2-2 d2-3 d3-1 d3-2 d3-3
> 1 32.2327 33.8066 37.2180 28.7986 30.2049 33.5724 25.4904 27.1052 30.5854
> 2 32.1887 33.7961 37.2363 28.7261 30.1656 33.5574 25.3776 27.0302 30.5366
> 3 32.2772 33.7814 37.1983 28.7651 30.1107 33.4764 25.4585 26.9877 30.4648
>
>
>
> And I would like something like this, or anything similar, that I could later post process.
>
> #Frame 1.CA_10.N 45.O-49.C 62.O-76.CA
> 1 28.6364 5.5108 29.3293
> 2 28.6018 5.5183 29.2723
> 3 28.6502 5.6173 29.2326
> 4 28.7011 5.5852 29.6333
>
> I also would like to give a cuttoff for the values, such as only those atoms within a certain distance will be writtein out.
>
> Could anybody kindly help me?
>
> Thanks!!
>
> Fabian
>
> ----------------------------------------------------------------------------
> Fabian Glaser PhD
> Bioinformatics Knowledge Unit - BKU
>
> The Lorry I. Lokey Center for Life Sciences and Engineering
> Technion - Israel Institute of Technology, Haifa, Israel
>
> Web https://lokey.technion.ac.il/bioinformatic-knowledge-unit/
> Tel +972 (0) 4 8293701
>
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Received on Mon May 24 2021 - 09:00:02 PDT
