What is the difference between Lj/charmm/coul/long & lj/cut/coul/long pair style in lammps?

23 February 2024 1 10K Report

Hello,

I would like to know the difference between Lj/charmm/coul/long & lj/cut/coul/long pair style in Lammps. Generally, for water in oplsaa forcefield it is used lj/cut/coul/long pair style. However, I am dealing with a polymer simulation which use the Lj/charmm/coul/long pair style. Using two different pair style for water & polymer combined simulation will not let me use the pair modify mix arithmetic which lead me to complicate issue.

So I am thinking can I use the Lj/charm/coul/long pair style for oplsaa force-field for water? Is there a big difference between Lj/charmm/coul/long & lj/cut/coul/long pair style that lead me to unrealistic property of water?

Nitin Luhadiya

As far as I know, CHARMM is a shifting function that allows the LJ potential to go to zero smoothly at the cutoff point.

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