fixed four atoms in a plane,

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1

Dear All users

I want to keep four atoms in a plane(there is a central atom) and they should not go out of their plane, (four atoms must be in plane, for example : CO3 group ), and the potential form that should be used :

∑ K(1 - cos 2ψ) ,

I studied the manual but I can not find a proper form for it. Has anybody had any experiences

of using this model? Or even LAMMPS can help me with using it?

Thanks in advance

2

Dear All users

I want to keep four atoms in a plane(there is a central atom) and they
should not go out of their plane, (four atoms must be in plane, for example
: CO3 group ), and the potential form that should be used :

∑ K(1 - cos 2ψ) ,

I studied the manual but I can not find a proper form for it. Has anybody
had any experiences

of using this model? Or even LAMMPS can help me with using it?

what you describe is called an improper dihedral. LAMMPS supports
plenty of functional forms for those. most likely there is more than
one implementation that can provide what you are looking for. look
closer.

axel.

3

Dear Axel

Thank you for quick your reply,

Yes, you are right.