[lammps-users] composites CNT with HDPE

Dear all,

I am a rookie in Lammps.
I am trying to model some composite material.
I created CNT data file and HDPE data file.
I wonder whether there is any way to combine these two files to make composite material.
And does anyone know any good pre-processing software for creating composite material?
Any reply would be greatly appreciated.

Thank you,

Justin

Dear all,

I am a rookie in Lammps.
I am trying to model some composite material.
I created CNT data file and HDPE data file.
I wonder whether there is any way to combine these two files to make
composite material.

yes. it can be done with some Tcl scripting in VMD.
however, processing data files directly might lead to
a problem, if you have overlapping atom types.

an alternative would be to use a program like packmol
to build the initial structure and _then_ use VMD and
the topotools plugin scripts to assign force field atom
types and then generate a suitable lammps data file.

in general, when using VMD you want to create the data
file only as the very last step, so that you can work with
symbolic type labels for as long as possible.

i am currently working on a tutorial that describes this
kind of processing, but the parts on merging existing
structures and interfacing to packmol is not yet written.
perhaps the pieces that are currently there might be
sufficient for you. check out: http://goo.gl/KV1Fe
and its sub-pages.

otherwise, if you are willing to "donate" your files as
an example, i might be able to write something that
might work for you over the weekend.

cheers,
    axel.