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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: MASATO KOIZUMI <mkoizumi@...3709...>
Date: Thu, 28 Sep 2017 15:01:51 -0700

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.


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.




Masato Koizumi

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