VMD-L Mailing List

From: Akif Ramzan (m.akifr92_at_gmail.com)
Date: Wed Jun 13 2018 - 08:10:11 CDT

Dear VMD-L,

While trying to build a zigzag CNT of L = 10 nm, I tried the following
command, which results in the following error

>Main< (scripts) 28 % *nanotube -l 10 -n 10 -m 0 -b 0 -a 0 -d 0 -i 0 -cc
0.142 -ma C-C*

domain error: argument not in valid range

However, when I try the following command, I get the required result

>Main< (scripts) 28 % *nanotube -l 10 -n 0 -m 10 -b 0 -a 0 -d 0 -i 0 -cc
0.142 -ma C-C*

However, according to the Nanotube builder plugin description, and which is
true of the general literature too, zigzag CNT should correspond to m = 0
condition. So, my question is whether the roles of chiral indices m and n
are interchanged in the actual command of the plugin.

If this is the case, then it would be particularly important in the case
where *n != m* to know the actual chirality of the CNT.

Looking forward to your comments.

Regards,
Muahmmad Akif