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Re: [lammps-users] About some discrepancy in the equations in lammps docs
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Re: [lammps-users] About some discrepancy in the equations in lammps docs


From: Steve Plimpton <sjplimp@...24...>
Date: Fri, 23 Jun 2017 08:45:15 -0600

The same C/epsilon is a multiplier in every term of the pair lj/cut/dipole/cut eqs in the code
(except Elj).  It's just not listed in the doc page eqs.  I'll make a note to add it to the docs.

Steve

On Fri, Jun 23, 2017 at 4:45 AM, dry6211@...24... <dry6211@...24...> wrote:
Dear Lammps users,

Recently I just found that the equations describing the pair_style potentials seem to have some discrepancies. For example, in the pair_style lj/long/coul/long command, the description says E=Cq^2/(epsilon*r) is used to calculate coulombic potential. This is fine. However, in pair_style lj/cut/dipole/cut, the equation becomes E=q^2/r, and the right side apparently does not have energy unit (which is also the case for the equation to calculate dipole interaction). This is very confusing, and I don't know how to set my charge and dipole parameters. Can anyone help me understand it?

Thank you.

Best,
Ruoyu Dong


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