Hi
I am Sierra, I am an independent researcher trying to work with LAMMPS. I am trying to model polyelectrolyte for good and bad solvent conditions. It seems that the good solvent condition is working fine for me but when I am trying to model the bad solvent the polyelectrolyte tends to form aggregates and form a globule. What can be the possible solution for this?
I have attached the pair coefficients here for bad solvent.
group polymer type 1 2
group cion type 3
group charged 1 3
pair_style lj/cut/coul/long 2.5 7.5
pair_modify shift yes
pair_coeff 1 1 1.0 1.0 2.5
pair_coeff 1 2 1.0 1.0 2.5
pair_coeff 1 3 1.0 1.0 1.12246
pair_coeff 2 2 1.0 1.0 2.5
pair_coeff 2 3 1.0 1.0 1.12246
pair_coeff 3 3 1.0 1.0 1.12246
I have attached the pair coefficient for the good solvent conditions:
group polymer type 1 2
group cion type 3
group charged 1 3
pair_style lj/cut/coul/long 1.12246 7.5
pair_modify shift yes
pair_coeff 1 1 1.0 1.0 1.12246
pair_coeff 1 2 1.0 1.0 1.12246
pair_coeff 1 3 1.0 1.0 1.12246
pair_coeff 2 2 1.0 1.0 1.12246
pair_coeff 2 3 1.0 1.0 1.12246
pair_coeff 3 3 1.0 1.0 1.12246
Regards
Sierra C