Hi
I want to model one dipolar nanoparticle inside a box filling with fluid particles. I have 2 questions:
1: So I define “atom-style sphere dipole” and “pair_style hybrid dipole/cut 3 LJ /cut 3” which I mean the base fluid interact with LJ potential and NP with Dipolar potential.
I am in doubt, is it true until this step?
2: For creating nanoparticle for example 1nm I define a “sphere region” that it’s diameter is 1nm and create point dipoles in it then I use “fix rigid”. for inserting dipolar NP in the box is it true to use “fix rigid” or not?
Thanks all
Hi
I want to model one dipolar nanoparticle inside a box filling with fluid
particles. I have 2 questions:
1: So I define “atom-style sphere dipole” and “pair_style hybrid dipole/cut
3 LJ /cut 3” which I mean the base fluid interact with LJ potential and NP
with Dipolar potential.
I am in doubt, is it true until this step?
2: For creating nanoparticle for example 1nm I define a "sphere region"
that it's diameter is 1nm and create point dipoles in it then I use “fix
rigid”. for inserting dipolar NP in the box is it true to use “fix rigid” or
not?
both of your questions are most easily answered by yourself through
making some careful experiments with some minimal test system (and
then scale up to the final size) and visualizing the result of your
commands. LAMMPS does support internal visualization with dump image,
so it is extremely easy to validate your input in addition to
comparing energies and forces
also, you'll find out quickly, that your atoms_style command has a syntax error
finally, i don't understand what you mean by "using fix rigid to
*insert*". fix rigid is a rigid body integrator , which means it
propagates the atom positions according to the set parameters
integrating center of mass and rotation around center of mass for each
rigid object separately.
axel.
Dear axel
Thanks for your answer.
I have a question. maybe very simple question,
Is it possible to insert dipoles in a specified location? e.g. 6 dipoles in 6 positions of a box…I studied manual of Lammps but unfortunately I did not find it.
sincerely
Dear axel
Thanks for your answer.
I have a question. maybe very simple question,
Is it possible to insert dipoles in a specified location? e.g. 6 dipoles in
6 positions of a box....I studied manual of Lammps but unfortunately I did
not find it.
you are not looking at the manual in the right way. it mostly states
what features are present, but that doesn't mean that those are all
the possible solutions for problems. what you obviously need to do is
to place 6 atoms into your box at the positions where you want those
dipoles and make sure they don't move, e.g. by not time integrating
them.
axel.