Dear all,
Is is possible to set two different potentials in two different cut-off ranges in the same system?
For example I want to apply Morse Potential in the range 1.5 - 4.8 A, while between distances 4.8 -5.3 A, I want to apply Buckingham potential.
I have tried this:
pair_style hybrid morse 4.8 buck 5.3 (But this does something else)
Has any used Lammps to do this ?
– Atreyi Dasmahapatra
UT Arlington, TX
Dear all,
Is is possible to set two different potentials in two different cut-off
ranges in the same system?
For example I want to apply Morse Potential in the range 1.5 - 4.8 A, while
between distances 4.8 -5.3 A, I want to apply Buckingham potential.I have tried this:
pair_style hybrid morse 4.8 buck 5.3 (But this does something else)
you can use pair_style table to do something like this. just output
the potential for both morse and buckingham between 1.5 and 5.3\AA
using pair_write
and then stitch the two pieces together as you desire. of course, you
should make certain, that the potential parameters are chosen, so the
forces don't have a "jump" when you switch from one to the other.
axel.