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[lammps-users] why etail is zero
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[lammps-users] why etail is zero


From: Hossein Geraili <geraili.hsn@...24...>
Date: Mon, 9 Oct 2017 18:42:12 +0330

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

--
Hosein Geraili Daronkola
M.Sc.Graduated of physical chemistry
Physical Chemistry,
Department of Chemistry,
Sharif University of Technology.
geraili_hosein@...7110...



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