Dear Lammps user,
I am going to simulate a hydrogen terminated SiO2. I need to first equilibrate this system using a potential function. There is Tersoff force field for Si-O system in LAMMPS, but I couldn’t find any forcefield for Si-O-H. Can anyone give me any advice about what I can do about this issue?
Regards,
Farshad
Dear Lammps user,
I am going to simulate a hydrogen terminated SiO2. I need to first
equilibrate this system using a potential function. There is Tersoff force
field for Si-O system in LAMMPS, but I couldn't find any forcefield for
Si-O-H. Can anyone give me any advice about what I can do about this issue?
as i just explained in an e-mail a few minutes ago: the choice of
force field parameters has very little to do with the simulation
program itself, particularly for classical MD.
thus the best source for information about suitable force fields and
available parameters is the published literature where people make
their parameter sets and associated designated use cases known to the
scientific world. and the best strategy for that is to look up
simulation studies that are similar to what you are trying to do and
then look up which force field or parameter set was used by these
people.
while LAMMPS ships some force field parameter files, these are mostly
bundled to support the similarly bundled examples for for the
convenience of the developers. the list is far from complete and for
the most part it is limited for potential parameter sets that are not
particularly easy to input.
axel.