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

From: Anna Lappala <mol.dynamics@...16...>
Date: Thu, 10 Aug 2017 05:40:22 +0000 (UTC)

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!


Attachment: LJ-modified.pot
Description: MS-Powerpoint presentation