[lammps-users] using the Potentials style table for Padone kind of potentials Morse/hybrid layout

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1

Thanks Axel,
I am using Potentials described by Padone ref. J Phys Chem B. 110(24) 11780-11795 (2006). This potential uses this form only.
In your reply you mentioned “tabulate your potential and use pair style table for that.” Can you send me the script for using the pair style table after tabulting the table.

Regards

Mukesh Pandey

2

The use of pair style table is documented in the LAMMPS manual, and so is the required format for the table files.

I strongly advise to do this in stages:

  • use plain morse with coul/long in pair style hybrid/overlay first and make certain you get meaningful results
  • create a table for the plain morse pair style (simplest done with the “pair_write” command and figure out what settings and spacings you need to closely match the results with the analytical morse potential.
  • write a script or program that generates the table(s) for the morse parameters that gives the same results than the “pair_write” generated table (within reason and limits of floating point math)
  • adjust your script/program to output the desired potential and run your real simulations after checking that those tables give reasonable results.

this is all best done on a small test system to save time.

axel.