Dear All,
I want to know how to code multiple pair style in LAMMPS.
I have there types of atom: a,b,c
a-b, a-a, b-b: LJ 2.5
a-c : LJ 2.5+yukawa
c-c : airebo
Best Wishes!
Dear All,
I want to know how to code multiple pair style in LAMMPS.
I have there types of atom: a,b,c
a-b, a-a, b-b: LJ 2.5
a-c : LJ 2.5+yukawa
c-c : airebo
Best Wishes!
pair_style hybrid can allow the use of multiple pair styles.
You are missing b-c interactions, though.
Ray
Thanks for the hint.
Like the following:?
pseudocode
pair_style hybrid/overlay lj yukawa airebo
…
pair coeff 1 1*2 lj 2.5
pair coeff 1 3 lj 2.5
pair coeff 1 3 yukawa
…
No, you still miss 2-3 and 3-3.
Ray
Thanks for the reminder.
I want to make sure the pseudocode can give 1-3 : lj2.5+yukawa.
Best Wishes!
Thanks for the reminder.
I want to make sure the pseudocode can give 1-3 : lj2.5+yukawa.
there is no other way to be *really* certain that setting up a minimal
test system with a small number of atoms and comparing with what you
compute by hand.
what are you going to write later in your paper?
i asked on the LAMMPS mailing list and some person i don't know said it was ok.
that is a certain way to lose your credibility.
axel
Hi, Alex,
You are right, I have to think and do my own.
I am new to MD and LAMMPS, something I am not sure, so I want to double check if I am right.
This is my learning process.
Best Wishes!
Hi, Alex,
You are right, I have to think and do my own.
I am new to MD and LAMMPS, something I am not sure, so I want to double check if I am right.
But you should discuss and compare primarily with your adviser and your colleagues. And also you need to get proper training. A mailing list is not the right place for that.
This is my learning process.
…including to learn how to properly learn something.