[lammps-users] pair_style coul/debye

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1

Dear all

I added a new pair style to LAMMPS for simulation Hydrophobic interactions.

I simulated a system containing 5 polymers (including 5 beads). In the absence of electrostatic interaction (coul/debye) our results are correct (Fig1). When I turned on the coul/debye interaction, our simulation results dramatically changed even though we didn’t have any charge in our simulation box (Fig 2).

All conditions in Fig 1 & 2 are the same ( no charge-hydrophobicity-temperature) but in Fig 2 I turned on the coul/debye pair style.

2.png

1.png

2

In your script, you didn’t add coul/debye interactions to your ljhydr model.
Rather you replaced ljhydr with coul/debye. If there are no charges
that means there are then no forces between atoms.

Probably you want pair hybrid/overlay which allows you to sum
multiple pair style interactions.

Steve