Dear All,
I have built the lammps file using topo tools. But using topo tools I was unable to generate bonds and angles for Al2O3. It gives me the position only. But in the Vashishta potential for Al2O3, there are details of the charge, bond angle , equilibrium bond distance etc. So, do I have to specify again the charge, angle, and bond in the lammps data file? Please see the generated LAMMPS data file of Al2O3.
LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.5 on Sat Jul 15 18:53:48 IST 2017
7500 atoms
0 bonds
0 angles
0 dihedrals
0 impropers
2 atom types
0 bond types
0 angle types
0 dihedral types
0 improper types
-19.660899 20.389100 xlo xhi
-19.999701 20.000299 ylo yhi
-20.000000 20.000000 zlo zhi
Pair Coeffs
2017-07-15 9:43 GMT-04:00 Zeeshan Ahmed <[email protected]...>:
Dear All,
I have built the lammps file using topo tools. But using topo tools I was
unable to generate bonds and angles for Al2O3. It gives me the position
only.
topotools will output the information that you feed it. topotools it
_deliberately_ has no knowlege _at all_ about chemistry. it expects
its users to know and understand what they do. that is actually its
strength, since you don't need to work around heuristics in other
tools.
But in the Vashishta potential for Al2O3, there are details of the
charge, bond angle , equilibrium bond distance etc. So, do I have to specify
again the charge, angle, and bond in the lammps data file? Please see the
generated LAMMPS data file of Al2O3.
it should be clear form the description of the potential in the
relevant publication, whether you need to specific *explicit* bonds
and angles (and then which style you would have to use for it) or
whether those are implicit in the pair style. LAMMPS doesn't care, it
will compute any syntactically correct information that you input. it
is your job to know (and learn, if you don't) what is correct and
needed or not.
axel.