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Re: [lammps-users] Quartic Bonds and Lennard-Jones Potential
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Re: [lammps-users] Quartic Bonds and Lennard-Jones Potential


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 28 Sep 2017 18:08:07 -0400



On Thu, Sep 28, 2017 at 6:01 PM, MASATO KOIZUMI <mkoizumi@...5197...09...> wrote:
Dear Dr. Axel Kohlmeyer,

Hello Dr. Kohlmeyer. Thank you for your response. If the sigma and epsilon values are fixed at 1.0, I was curious if this 1.0 is in LJ units or determined by the units specified by units command. Thank you.

​due to the functional form of the LJ potential, it is valid for all units.

axel.

 

Sincerely,

Masato Koizumi

On Thu, Sep 28, 2017 at 2:23 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:


On Thu, Sep 28, 2017 at 5:02 PM, MASATO KOIZUMI <mkoizumi@...3709...> wrote:
Dear LAMMPS users,

Hello. This is Masato Koizumi and I am using LAMMPS for my molecular dynamics simulation.

I would like to ask a question regarding the quartic bonds.

From reading the LAMMPS manual, it seems that I do not need to specify the sigma and epsilon parameters of the quartic bonds.

It seems that the default values for the sigma and epsilon LJ parameters in the quartic bond is 1.0. If yes, I would greatly appreciate if you could inform me on how I could specify the sigma and epsilon values for the quartic bonds. Thank you.

​you cannot. the values are hard-coded. there is no way to override them unless you change the implementation of the quartic bond style.

axel.​

 

Sincerely,

Masato Koizumi

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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.




--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.