potentials

Dear Group

Im hoping to model interaction of a hydrocarbon with the nanotube. Im hoping to model the hydrocarbon using REAXFF and nanotube using REBO, Do you think in LAMMPS which allows me to model a lj type interaction between the nanotube and the hydrocarbon. this involves three pair wise interaction types.

REAXX REBO LJ

can this be done using LAMMPS

best and thanks inadvance

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

Hi Milinda,

Pair_style reax or reax/c does not support pair_style hybrid, so it is
impossible to use ReaxFF together with REBO and LJ. As an
alternative, you might want to use AIREBO, which has been
parameterized for CNT and hydrocarbons (CHs) and has a built-in LJ
(adaptive, though).

Cheers,
Ray

Hi Ray

Thank you for the help. One more question is there a AIREBO parameter file which accounts for C,H,N,O atoms

best

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

No in lammps potentials directory. You can search the Lit or ask the
original AIREBO author (Steve Stuart)

Ray