VMD-L Mailing List

From: Kibria Imtiaz Shabbir (shabbir1627046_at_stud.kuet.ac.bd)
Date: Fri Nov 26 2021 - 21:48:21 CST

Dear VMD users,
Kindly tell me the procedure.

Sincerely,

Kibria Imtiaz Shabbir

Undergrad student

Department of Materials Science and Engineering

Khulna University of Engineering and Technology(KUET)

Khulna-9203, Bangladesh
Kibria Imtiaz Shabbir | LinkedIn
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On Thu, Nov 25, 2021 at 3:52 PM Kibria Imtiaz Shabbir <
shabbir1627046_at_stud.kuet.ac.bd> wrote:

> Dear Altruists,
> How can I construct exact same coordination of atoms box in the CNT data
> file which is developed by VMD?
> lattice_box = (80.5*80.5*161) angstrom
> Chirality(n,m) = (10,10)
> Diameter= 1.3751 nm
> length = 7.8566 nm
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> *# generated by VMD 1280 atoms 1 atom types
> 0.000000000000 80.5000000 xlo xhi (?????) 0.000000000000
> 80.5000000 ylo yhi (?????) 0.000000000000 161.000000 zlo zhi
> (?????) Masses 1 12.01100000 # C Atoms # atomic*
>
>
> * 1 1 47.125494 40.250000
> 41.217088 2 1 46.975248 41.679496
> 41.217088 3 1 45.812391 44.291314
> 41.217088 *
>
>
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> I got the data.
>
> # generated by VMD
>
> 1280 atoms
> 1 atom types
>
> 0.000000000000 15.559482000000 xlo xhi
> 0.000000000000 15.559482000000 ylo yhi
> 0.000000000000 79.365517000000 zlo zhi
>
> Masses
>
> 1 12.01100000 # C
>
> Atoms # atomic
>
> 1 1 6.779741000000 0.000000000000
> 0.000000000000
> 2 1 6.631588000000 1.409587000000
> 0.000000000000
> 3 1 6.447917000000 2.095055000000
> 1.228024000000 *(wrong coordination)*
>
> Please help me. Your small help will be fruitful for me.
>