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