potential energy of a group/type of atoms in a mixture

Dear LAMMPS community …

I have a system of binary liquid (mixture) of type A and B.

I want to know the interaction potential energy between atoms of type A only.

Compute pe/atom does not help here because this includes the interaction potential energy of the atom due to all other atoms in the system.

Is there a way to calculate the potential energy of a group/type of atoms from a mixture … ?

Thank you.

Hello Sridhar,
If you just want to calculate a group or type atoms. You have to use “compute pe/atom” first then sum all the values together by “compute reduce sum”. After that, “thermo_style custom” can be used to output the pe for the specific group or type atoms. Hope that will help you.

Hi Zigeng,

Thank you very much …

As I mentioned in my first email, that I wanted to calculate the potential energy between a group/type of atoms in a mixture.

Compute pe/atom does not help here because this includes the interaction potential energy of the atom due to all other atoms in the system.

Where as I want the potential of the atoms due to only the atoms of its own group not every atom in the simulation box.

Any suggestions …

Best,

See compute group/group. The 2 specified groups
can be the same, i.e. the A atoms in your case.

Steve