[lammps-users] What are the units used in angle_table file?

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1

Dear Steve,

I have seen the code for LAMMPS of the angle_table.cpp and I want to use this command for my simulation. However, when I create the table file for the angle potential, I am wondering to know the units used in the file angle_table.cpp. As the LAMMPS usually used, the energy and angle used in the simulation is Kcal/mole (for rad) and rad in the angle_harmonic.cpp file for real unit, respectively.

However, from the Comp Phys Comm paper for the angle_table command, the authors used the LAMMPS unit for energy and LAMMPS unit/degree for force. That means that I should implement the energy and force as Kcal/mole ( for degree) and Kcal/mole/degree in the file.table?

Thanks. I am looking forward your reply.

2

The units should be those that LAMMPS uses
for energy and force, which depend on what units you
have set (lj, real, metal, etc). See the doc page for
the units command for details.

Steve