Dear lammps users,
I am using etail correction in pair_modify as the article that I use did. The etail is zero in thermo_style, so the eVdW is bigger(-64kj/mol but article -70 kj/mol) than what it is in the article. I don't know if it is because of etail being zero or something else. Why is etail zero? If it would be zero the article would not mention it, so I think something is wrong with my script.
I am simulating ionic liquid in NPT ensemble with respa integrator for 300 molecules:
Pair_style lj/charmm/coul/long 8 10
pair_modify mix arithmetic tail yes
Hosein Geraili DaronkolaM.Sc.Graduated of physical chemistryPhysical Chemistry,Department of Chemistry,Sharif University of Technology.geraili_hosein@...7110...