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
best
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.
please study the documentation more carefully. it says:
None of the *lj/charmm* or *lj/charmmfsw* pair styles support the
pair_modify <http://lammps.sandia.gov/doc/pair_modify.html> tail option for
adding long-range tail corrections to energy and pressure, since the
Lennard-Jones portion of the pair interaction is smoothed to 0.0 at the
cutoff.
axel