VMD-L Mailing List

From: Kibria Imtiaz Shabbir (shabbir1627046_at_stud.kuet.ac.bd)
Date: Thu Nov 25 2021 - 03:52:13 CST

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

*# 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 *

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.