REBO with OPLSAA

Dear Group

Im hoping to model a interaction of a hydrocarbon with a carbon-nanotube. for the nanotube im hoping to use the REBO type potential while for hydrocarbon im hoping to use OPLSAA type forcefield. Im intrested in the LJ and electrostatic interactions between the hydrocarbon and the nanotube. Is there a way to implement in this lammps.

best

Milinda Samaraweera
University of Connecticut
Department of Chemistry
55 N Eagleville road
unit 3060
Storrs CT
USA

Dear Group

Im hoping to model a interaction of a hydrocarbon with a carbon-nanotube.
for the nanotube im hoping to use the REBO type potential while for
hydrocarbon im hoping to use OPLSAA type forcefield. Im intrested in the LJ
and electrostatic interactions between the hydrocarbon and the nanotube. Is
there a way to implement in this lammps.

sure it is possible to model this system using the hybrid pair style.
you just have to make sure, that you don't define any bonds for the
carbon nanotube.

the critical question, however, is by which model you plan to describe
the interaction _between_ the nanotube and the hydrocarbon?

since LAMMPS is no ab initio software, you have to have
provide a potential describing those interactions as well.

cheers,
    axel.

Hi Axel

Thank you for your input. We hope to use LJ type interactions between the nanotube and the hydrocarbon.

best

Milinda Samaraweera
University of Connecticut
Department of Chemistry
55 N Eagleville road
unit 3060
Storrs CT
USA

Hi Axel

Thank you for your input. We hope to use LJ type interactions between the
nanotube and the hydrocarbon.

so how is that going to tell you anything
about electrostatic interactions?

axel.

Hi Axel

Im not sure how to define the style_hybrid in lammps lets say I have C interactions in REBO and N and O in the hydrocarbon how to define this in lammps. I think in oplsaa the charge on the C atom is 0 so we do not have to worry about the electrostatics.

thanks

Milinda Samaraweera
University of Connecticut
Department of Chemistry
55 N Eagleville road
unit 3060
Storrs CT
USA

Start with the doc page for pair hybrid - it has several examples.

Steve