Firstly, thanks Axel for such a quick response.
first off, please always use "reply-to all",
so that any resolution of a discussion is
visible to everybody and will be archived
for people that run into the same problems
in the future to look up.
[...]
Indeed, I would like to use ReaxFF force field in my simulation
ok.
>what is a PDMS?
PDMS - polydimethylsiloxane polymer.
>no. not really. best you create a data file. there are
>multiple approaches that can help there. in any case
>you will have to assign atom types somehow and tell
>LAMMPS how to identify bonds and so on (if needed).
>a .xyz file does not contain that information.I have just found in manual that the input data file should look like
this:
atom-ID; atom type; charge; x; y; z
well, there is more than just this one line format.
the read_data page lists the entire format. it is also
dependent on the atom style you choose.
In which software I will be able to make such input data file?
most people write their own scripts or programs to generate
data files. it is easy to do and in many cases it is difficulty
to write something that is fully generic. for example i have
written it as a plugin to VMD (which is bundled with VMD
these days) and it supports primarily systems that i care about:
http://sites.google.com/site/akohlmey/software/topotools
cheers,
axel.