Re: [lammps-users] shifted force Lennard-Jones pair style

[Steve Plimpton <sjplimp@gmail.com>]

>Enclosed are the source files. If you're interested to include it in
>lammps, I can write the related doc page, so just tell me.

yes - please write a doc page (as a doc/*.txt file) and we'll
include it.  The equation(s) should be in the doc/Eqs/*,tex form
of simple LaTeX files.

> I also noticed that there is no check for the positivity of the
> cut-offs (cut_global and cut_one) in pair_lj_cut. Even if I don't see
> why someone would do that, it is possible to specify negative cut-offs
> with pair_style lj/cut without lammps issuing an error.

There are likely many places where such a check is not done.  If
the user specifies a negative cutoff, he/she needs more help
than an error message.

Steve


On Tue, Mar 15, 2011 at 4:40 AM, Laurent Joly <ljoly.ulyon@gmail.com> wrote:
> Dear all,
>
> I wrote a shifted force Lennard-Jones pair style for lammps:
>
> http://link.aip.org/link/doi/10.1063/1.3558787 and references therin:
>
> S. D. Stoddard and J. Ford, Phys. Rev. A 8, 1504 (1973);
> J. J. Nicolas, K. E. Gubbins, W. B. Street, and D. J. Tildesley, Mol.
> Phys. 37, 1429 (1979);
> J. G. Powles, W. A. B. Evans, and N. Quirke, ibid. 46, 1347 (1982).
> D. Wolf, P. Keblinski, S. R. Phillpot, and J. Eggebrecht, J. Chem.
> Phys. 110, 8254 (1999);
> D. Zahn, B. Schilling, and S. M. Kast, J. Phys. Chem. B 106, 10725 (2002);
> C. J. Fennell and J. D. Gezelter, J. Chem. Phys. 124, 234104 (2006).
>
> I started from pair_lj_cut but simplified it in the spirit of
> pair_lj_smooth. In particular this pair style can only be used via the
> pair keyword of the run_style respa command.
>
> While doing this, I noticed that "init_list" and "extract" class
> methods are not mentioned in the "modifying lammps" section of the
> manual:
>
> http://lammps.sandia.gov/doc/Section_modify.html#pair
>
> I also noticed that there is no check for the positivity of the
> cut-offs (cut_global and cut_one) in pair_lj_cut. Even if I don't see
> why someone would do that, it is possible to specify negative cut-offs
> with pair_style lj/cut without lammps issuing an error.
>
>
> Enclosed are the source files. If you're interested to include it in
> lammps, I can write the related doc page, so just tell me.
>
> Best,
> Laurent
>
> --
> Laurent JOLY
>
> LPMCN - Université Lyon 1
> 43 bd du 11 novembre 1918
> 69622 Villeurbanne Cedex
>
> Tél: 04 724 326 11 - Fax: 04 724 326 48
> Web: http://www-lpmcn.univ-lyon1.fr/~ljoly/
>
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