Hi Ahmed,
In your Macro paper on PDMS-Water simulation it is stated that "for
each chain which crosses the boundary, duplicate configurations of the
chain
were created; the chain whose center of mass remains within the
original simulation box was kept".
I have some problem implementing it. How can you track in Lammps which
chain (CM) crosses the boundary (didn't find one at the commands
list)? Also, how can one generate duplicate configuration of the
chain? Did you use "create_atom random" for the same?
Thanks,
Monojoy
Monojoy Goswami
Center for Nanophase Material Sciences
Oak Ridge National Laboratory
Oak Ridge, TN, 37831
Email: [email protected]...