[lammps-users] triple bond energy corrections in REAX/C

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1

Hi,

I have noticed that all the variables corresponding to this portion of
the force field are not used in this version. According to the list
of potential functions from the supplemental info associated with "A
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of
Hydrocarbon Oxidation" (Chenoweth, et al.)

Can someone clarify?

Camilo

2

This is one for Aidan to answer.
Do you mean the REAX package or USER-REAXC package
in LAMMPS?

Steve

3

Camilo,

There are four triple bond stabilization parameters in the ffield.reax file.
Also, in pair reax, there is a flag tripflag. Can you be more specific?

Aidan

From: Steve Plimpton <[email protected]>
Date: Mon, 20 Dec 2010 08:54:48 -0700
To: Camilo Calderon <[email protected]...>, Aidan Thompson <[email protected]>
Cc: lammps-users <[email protected]>
Subject: Re: [lammps-users] triple bond energy corrections in REAX/C

This is one for Aidan to answer.
Do you mean the REAX package or USER-REAXC package
in LAMMPS?

Steve

Hi,

I have noticed that all the variables corresponding to this portion of
the force field are not used in this version. According to the list
of potential functions from the supplemental info associated with "A
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of
Hydrocarbon Oxidation" (Chenoweth, et al.)

Can someone clarify?

Camilo

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