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Re: [lammps-users] Pair style lj
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Re: [lammps-users] Pair style lj


From: Steve Plimpton <sjplimp@...24...>
Date: Thu, 5 Oct 2017 13:42:44 -0600

The order they are listed on the doc page (eps, sig, cut1, cut2) is
the order they must appear in the pair coeff command. Same for the
doc pages for all pair styles.

Steve


On Sun, Oct 1, 2017 at 10:05 AM, Rajesh <creativeidleminds@...24...> wrote:
Dear Ray,
I think it is nowhere said explicitly the order of epsilon, sigma etc. One can only guess from the text. 

For all of the lj/cut pair styles, the following coefficients must be defined for each pair of atoms types via the pair_coeff command as in the examples above, or in the data file or restart files read by the read_data or read_restart commands, or by mixing as described below:

epsilon (energy units)
sigma (distance units)
cutoff1 (distance units)
cutoff2 (distance units)

So, I request the doc maintainer to explain it explicitly.

On Sun, Oct 1, 2017 at 9:08 PM, Ray Shan <rshan@...1795...> wrote:
It is all well-documented in the doc page: http://lammps.sandia.gov/doc/pair_lj.html

Ray


On Oct 1, 2017, at 01:05, Rajesh <creativeidleminds@...24...> wrote:

Dear lammps user
There are three coefficients in lj pair style. sigma, epsilon and cutoff. While defining apir_coeff what is their order?

is it? epsilon-sigma-cutoff or sigma-epsilon-cutoff?

Please clarify.
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