problem with "compute group/group" command

Dear Lammps users,

I want to use the compute group/group command to obtain the energy between two groups of atoms, and choose the SPC/E water model as a test.

compute WW oxygen group/group hydrogen

This command is set to calculate the energy between oxygen and hydrogen. Since kspace is no by default, this command will only generate the pairwise LJ 12-6 energy

system.in (756 Bytes)

system.in.settings (109 KB)

system.in.init (304 Bytes)

system.data (191 KB)

H2O.txt (550 Bytes)

system.in.charges (45.9 KB)

Dear Lammps users,

I want to use the compute group/group command to obtain the energy between two groups of atoms, and choose the SPC/E water model as a test.

compute WW oxygen group/group hydrogen

This command is set to calculate the energy between oxygen and hydrogen. Since kspace is no by default, this command will only generate the pairwise LJ 12-6 energy.

that is not correct. with the “pair yes” setting, it will also contain the real-space part of the coulomb interactions. This is what you are seeing.

Axel.

Dear Axel,

Thanks very much for your reply.

Best wishes,

Wei