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


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 9 Oct 2017 13:11:41 -0400



On Mon, Oct 9, 2017 at 11:12 AM, Hossein Geraili <geraili.hsn@...24...> wrote:
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 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
 
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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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.