VMD-L Mailing List

From: Dimitrios Mantzalis (dmantzalis_at_gmail.com)
Date: Mon Feb 27 2012 - 06:55:34 CST

Dear All,

If someone uses the nanotube bulider to create a cnt and then directly uses
the topotools to convert it to lammps data , the information that it it
written is full (atoms, bonds, angles, dihedrals, impropers). However, in
my case, I want to create a CNT-graphene system (so to connect them). So I
create each structure separately (modify them-for example create a hole in
the graphene sheet) and then I combine them. My problem is that I cannot
find a type file (or a way) so when I use the topotools, in the combined
geometry, to produce the lammps data file it prints only the bonds. Is
there any way to add the angles, dihedrals etc through vmd because from
what I read in the very helpful tutorial concerning topotools that Axel
wrotes, I have not found something.

Regards
Dimitris