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