[lammps-users] How to thermo table potential?

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1

Dear lammps users,

I made table for the desired potential. To check wheter the potential is properly working or not, I want to thermo the table potential between specified groups. Can you give me a hand?

With my best regards

2

Here is my suggestion:

Create a box with fixed boundaries that is larger than the cutoff in x direction. Create two atoms that are a little bit farther apart than the cutoff. Create a group that contains only one of those two atoms. Create a fix move instance that will move this atom toward the other. Set thermo style custom to output pe, x[1] and x[2], fx[1] and fx[2]. Then do a run so that the atoms will be nearly on top of each other at the end. That should give you force and energy per distance in reverse order to the table.

Whether the table itself is read correctly can be easily verified by using the pair_write command.

Axel.