To calculate the potential for particular type of atoms

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1

Hi

Think i have two types of atom suppose ‘1’ and ‘2’, now i am using pair_style lj/cut, i want to calculate the potential due type ‘1’. Can anyone help me how i can calculate this.

Thanks

Chadnan

2

Use compute pe/atom on a group that only contains type 1 atoms,
then sum the per-atom result via compute reduce.

Steve