The MOD potential

Dear colleagues!
Has anyone tryed to add the MOD potential (T. Kumagai, S. Izumi, S. Hara, S. Sakai, 2007) for modelling Silicon in Lammps? It belongs to the Tersoff’s group but has two coefficients more (the angular-dependent term’s modified) so it requires changing the “pair_style tersoff”. Have any attempts been made to change it ?

I’m looking forward to your advices.
Best regards, Anton Rudenko

I haven't heard of anyone working on this. If you
implement it, please send it to us, and we will
release it with the code. But don't do it
by "changing" Tersoff. Rather create a new
PairMOD class (which could be a copy of Tersoff
initially), which could be derived from PairTersoff
if many of the methods remain the same.

Steve

Hello colleagues!

In 2011 I added MOD potential for modelling Silicon in Lammps. And in last year we published the paper
in which we used this potential ( J. Chem. Phys. 137, 054502 (2012); doi: 10.1063/1.4739085).
Since I do not have much experience in C++ programming , I do not know, whether this work is interesting or not.
And as you can see, I have not okay with English.

I created 2 files:

1) pair_tersoff_mod.h
The file begins with the lines:
#ifdef PAIR_CLASS
PairStyle(tersoff_mod,PairTersoffMOD)
#else
#ifndef LMP_PAIR_TERSOFF_MOD_H
#define LMP_PAIR_TERSOFF_MOD_H

2) pair_tersoff_mod.cpp
This file describes the the class (derived from PairTersoff):
PairTersoffMOD::PairTersoffMOD(LAMMPS *lmp) : Pair(lmp)
and functions.

We used MOD potential in LAMMPS-23Jan10.
In this year I am going to add the MOD potential to actual LAMMPS version, and doing some tests.
If all goes well, I can send files to LAMMPS-community.

Best Regards,
Vitaly Dozhdikov

06.02.2013 19:25, Steve Plimpton пишет:

yes, we're interested. When you've modified and
tried them out with the current LAMMPS version,
just send them to me and we can include them
in the distro.

Thanks,
Steve

Dear Steve,

I sent You files for modeling Silicon in LAMMPS with MOD potential 14.02.2013.
I'm worried if you have received this email with these files?

Best regards,
Vitaly

07.02.2013 20:27, Steve Plimpton пишет: