create amphiphilic particle

LAMMPS LAMMPS Mailing List Mirror
1

Hi,

I was trying to create amphiphilic particle using lammps. So far I am able to create sphere using following script.

units lj

atom_style atomic

lattice fcc 10

region box block -15 15 -15 15 -15 15 units box

create_box 1 box

create_atoms 1 box

region bs sphere 0 0 0 2.0 side out units box

delete_atoms region bs

mass * 1

velocity all create 3.0 87287

neighbor 4.0 bin

neigh_modify delay 3 every 1

pair_style lj/cut 2.5

pair_coeff 1 1 1.0 1.0 2.5

fix 1 all nve

timestep 0.04

thermo 10

dump dump0 all atom 5 binary.lammpstrj

run 1

In this case the whole sphere composed with same type of particle but my aim is to make half of the sphere with one kind of particle and another half with different kind of particle (ref: 10.1039/C5SM01895A (Paper) Soft Matter, 2016, 12, 378-385). I am not sure if it is possible with lammps at all. Any help or suggestion will be highly appreciated.

Regards,

Tan

2

In this case the whole sphere composed with same type of particle but my aim is to make half of the sphere with one kind of particle and another half with different kind of particle (ref: 10.1039/C5SM01895A (Paper) Soft Matter, 2016, 12, 378-385). I am not sure if it is possible with lammps at all. Any help or suggestion will be highly appreciated.

yes, it is easily possible. just define another region of the block kind, that intersects with the sphere such that it cuts it in half. now you can change the atom type of half of the atoms of the sphere to another type. of course you need to reserve space for 2 atom types with the create box command and assign suitable pair_coeff parameters and masses as well.

axel.