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Re: [lammps-users] modifying the LJ potential with a tabulated potential
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Re: [lammps-users] modifying the LJ potential with a tabulated potential


From: Giacomo Fiorin <giacomo.fiorin@...24...>
Date: Thu, 10 Aug 2017 10:00:05 -0400

Please check that the last column is really the force, F = -dE/dr.

For an example of a correctly formatted table potential, try running the pair_style python example and check the file that it generates.

Giacomo

On Thu, Aug 10, 2017 at 1:40 AM, Anna Lappala via lammps-users <lammps-users@lists.sourceforge.net> wrote:
Dear lammps community,

I am trying to modify the LJ potential such that the minimum is shifted to approximately 0.97 sigma. Now having produced the output in mathematica, I am puzzled. Forces are incredibly high (see attached), and obviously, simulations won't run. But now I am facing a problem: How do I know the "appropriate" value for force that will be tolerated? For instance, is there an example of a tabulated basic LJ potential to which I could refer?

In the attached file, epsilon is 10, and r_min is ~0.96 sigma. I am looking forward to any suggestions!


Many thanks again for your contribution & help!

Anna

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--
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD