Hi. I would appreciate it if one was able to dump the molecule id (tag)
using dump custom. Currently one can dump atom id (tag) and atom type,
but not the molecule id. The reason I would like this feature is that I
am running simulations of (bead-spring) polymers and I need to know
which molecules are touching each other. The molecule tag is easy to
infer from the atom tag in the standard dump files for monodisperse
systems, but not for polydisperse systems.
Currently, one can work around this using data files generated by
restart2data, but this is inconvenient if one wants to look at a large
number of frames.
Thanks,
Rob
Hi Rob. Your suggestion sounds like a good one to me.
And it should be fairly easy to implement. Would you
like to try changing the source code yourself and
sending me your modified files? The files are
dump_custom.cpp and dump_custom.h. Thanks, Paul
--- Rob Hoy <[email protected]...> wrote:
Hi. I would appreciate it if one was able to dump
the molecule id (tag)
using dump custom. Currently one can dump atom id
(tag) and atom type,
but not the molecule id. The reason I would like
this feature is that I
am running simulations of (bead-spring) polymers and
I need to know
which molecules are touching each other. The
molecule tag is easy to
infer from the atom tag in the standard dump files
for monodisperse
systems, but not for polydisperse systems.
Currently, one can work around this using data files
generated by
restart2data, but this is inconvenient if one wants
to look at a large
number of frames.
Thanks,
Rob
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