I would like to calculate the change in potential energy of a given system by a small distance to displace all the atoms in one dimension(i.e. say x and other two dims are fixed) without any change in kinetic energy. For that I was trying using different commands like change_box, displace_atoms, fix_defrom etc. After that i was used zero step run (run 0) but there is no change in potential energy. then I was trying single step simulation but both potential and kinetic energy are chenges. Is there any option to calculate the change in potential energy without change in kinetic energy?
I would greatly appreciate it if you kindly give me some suggestion on this.
With best regards,
Atanu K Metya