Dear Users list,
I am running a simulation with DPD force field and I have three different types of atoms in a simulation box. I have modified an existing script as below and the atoms somehow bond among themselves.
units lj
atom_style atomic
pair_style dpd 10.0 2.0 34387
create simulation box
lattice fcc 4
region box block -5 5 -5 5 -5 5 units lattice
create_box 3 box
create_atoms 2 box
set group all type/fraction 1 0.4 12393
set group all type/fraction 2 0.4 35673
set group all type/fraction 3 0.2 14593
define masses and interaction coefficient
mass 1 1.0
mass 2 2.0
mass 3 3.0
pair_coeff 1 1 40 4.5
pair_coeff 2 2 40 4.5
pair_coeff 3 3 50 4.5
pair_coeff 1 2 35 5.0
pair_coeff 2 3 40 5.0
pair_coeff 1 3 60 5.0
create initial velocities
velocity all create 1.0 4928459 dist gaussian
communicate multi vel yes
change neighbor list parameters to avoid dangerous builds
neighbor 2.0 bin
neigh_modify delay 2
specify simulation parameters
timestep 0.04
thermo 100
first equilibrate the initial condition
fix 1 all nve
run 40
dump 1 all xyz 5 traj.xyz
Thank you
John