Lammps N2 三点哑原子模型

[lammps-users] dummy_atom   From: Baris Demir <demirb5850@ya...> - 2014-03-18 20:35:25

Dear LAMMPS community,

I want to simulate adsorption of any gas molecule on a zeolite by using fix gcmc. As you know, some gas molecules have dummy atoms in order to reproduce experimental values, such as dipole moment. 
My question is how to model a gas molecule, for example 3-site nitrogen molecule, (two N atoms and a dummy atom between N atoms)? 
Making null the mass of dummy atom does not work, and lammps gives an error because of the null mass of dummy atom. 
Is it meaningful to set a sufficiently small number, for example 0.1, for dummy atom in lammps data file?
Does anyone have an idea to deal with the aforementioned problem?

Cheers.

Baris...

Re: [lammps-users] dummy_atom

Use a very, very small mass and fix rigid and it should work.

转载于:https://www.cnblogs.com/Simulation-Campus/p/8818850.html