[lammps-users] Problem with Bond force field Coefficient

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1

Hello Axel Sir,
You are right. I am using the molecular style of atom but there is no bond potential.
Sir my intention of using molecular style was that i will model the bond bending and torsion. Can you tell me what i have to do? If i have a system of carbon and as well as carbon & hydrogen.
Thanking you
apurba

Hello Axel Sir,
Thanking you very much.
But i am getting some error comment to define that. I as my atom style
is molecular thats why it is need; i think so. Can you tell me how can
i remove that error.

why do you use the style molecular?

regardless of that you can use atom style molecular
and not use any bond potential. so you must do something
that is not correct.

axel.

p.s.: always cc the list. thanks.

thanking you.

Hello LAMMPS User,

I want to know how can i specify the correct args. of bond_coeff

please have a look at the manual. that is its purpose.

command. If i use the tersoff potential and my simulation system of
atom_style molecular & bond_style harmonic

tersoff is a pair style and as such does not need bonded
interactions.

cheers,
axel.

Thanking you
apurba

Mr. APURBA MANDAL

M.Tech(Mechanical Engineer)

Ukil Bagan(Feeder Road)

Shaymnagar,North 24 Parganas

West Bengal; Inida

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–

Axel Kohlmeyer [email protected] http://www.cmm.upenn.edu
Center for Molecular Modeling – University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA
19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425

If you make something idiot-proof, the universe creates a better
idiot.

Mr. APURBA MANDAL

M.Tech(Mechanical Engineer)

Ukil Bagan(Feeder Road)

Shaymnagar,North 24 Parganas

West Bengal; Inida

–

Axel Kohlmeyer [email protected] http://www.cmm.upenn.edu
Center for Molecular Modeling – University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425

If you make something idiot-proof, the universe creates a better idiot.

Mr. APURBA MANDAL

M.Tech(Mechanical Engineer)

Ukil Bagan(Feeder Road)

Shaymnagar,North 24 Parganas

West Bengal; Inida

2

Hello Axel Sir,
You are right. I am using the molecular style of atom but there is no
bond potential.
Sir my intention of using molecular style was that i will model the
bond bending and torsion. Can you tell me what i have to do? If i have
a system of carbon and as well as carbon & hydrogen.

LAMMPS will use the potentials that you tell it to use.
it is as simple as that. the rest is just using the correct
syntax and understanding what the individual commands do.
you have to look through the documentation and particularly
the examples to find out. which terms you have to define
and use in your specific case, you have to find out for
yourself. keep in mind that LAMMPS is a "MD simulation engine",
and as such has no intelligence on what is right or wrong
for a specific system. this is what you have to know.

cheers,
    axel.