[lammps-users] diblock copolymers by LAMMPS

I am looking for any simulation papers or simulation group working on water solutions of diblock copolymers (PEO-PLA/PCL) by using LAMMPS, AMBER, OPLS, CG-MD, DPD and any other tools.

Thank you,
Z.Insepov

Hi LAMMPS,

I am looking at the FixRigid class and see that the body array is initialized only once in the constructor of this class.

// ... fix rigid molecule
for (i = 0; i < nlocal; i++) {
    body[i] = -1;
    if (mask[i] & groupbit) body[i] = nall[molecule[i]];
}

The variables nlocal and atom->avec will change during the simulation, i.e. when comm->exchange() and comm->borders() are called. However, in the FixRigid::initial_integrate() and FixRigid::final_integrate() functions, it turns out to me that the rigid body index, ibody, is set to be body[i], where i runs from zero to nlocal. I wonder if this ibody is correct since body[i] might not point to the rigid object at the beginning of the simulation. Consequently, atom->x[i] might not belongs to that rigid body.

Any clarification and explanation will be appreciated. Thank you.

-Trung

You can check the publications page of the LAMMPS www site
to see if anything looks promising.

Steve

The body array is reallocated in Fix_rigid::grow_arrays()
when nlocal grows.

Steve

Dear Z.Insepov

My colleague did some simulations of di-block copolymers (polyampholytes)
complexed with polyelectrolytes using Lammps CG-MD in implicit solvent.

His paper is:

J. Jeon, A. V. Dobrynin,"Molecular Dynamics Simulations of
Polyampholyte-Polyelectrolyte Complexes. Effect of Solvent Quality and Salt
Concentration", J. Phys. Chem. B. 110 (2006) 24652-24665