[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,


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.


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


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


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