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Re: [lammps-users] Evaluating bond force using atom_style charge and pair_style reax/c
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Re: [lammps-users] Evaluating bond force using atom_style charge and pair_style reax/c

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 31 Aug 2017 20:36:41 -0400

On Thu, Aug 31, 2017 at 7:58 PM, Anubhav Roy <aroy13@...3211...> wrote:
 I am Anubhav Roy. I am working on a fracture problem of a graphene sheet. I am interested to know the force of interaction between i-th and j-th atoms where i & j varies from 1 to N where N is the total no of atoms in the system. Best command I could use to evaluate that is by compute bond/local but that command is invalid with atom_style charge. But changing the atom_style from charge to bond is not allowing to use the command pair_style reax/c. So how to solve this issue and what should be the best way to do that. 

​compute bond/local only applies to force fields with explicit bonds (i.e. using a bond_style). in ReaxFF on the other hand​, bonds are defined implicitly as part of the pair style. so this information is not directly accessible via compute bond/local. more importantly, what you are asking for is not directly available, unless you modify the source code, and with ReaxFF being a rather complex many-body interaction model, it is not quite clear to me in the first place, how you would decompose those interactions into pairwise additive components.


Yours Truly
Anubhav Roy

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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.