[lammps-users] free energy calculation of water-graphite system

Dear all,
Lammps version - 29th Oct 2020

I am trying to calculate the free energy difference using the compute fep command for a water-graphite system. The property which is being perturbed is epsilon, and the pair style used is hybrid lj/cut/coul/long. The problem I am having is that my output file contains only 0 in the 2nd column and 1 in 3rd column. I would be grateful, if somebody provides me with any kind of suggestion. the input files are attached in the mail.

The system is actually a short run to see whether it is giving any meaningful result or not.

Thank you,
Devargya Chakraborty

in.lmp (2.78 KB)

fep_01.lmp (286 Bytes)

data.lmp (743 KB)