Michael Hirtz wrote:
Hi Justin,
In addition to that, you may consider using pbc = full to get an
infinite system and potentially avoid some of those edge effects it
looks like you are seeing. I know others have used that kind of
setup with carbon nanotubes (not my area of expertise, but I've
Hi Andre,
> if you are not interested in the substrate dynamics, then you could
> try the freeze group options (freezegrps and freezedim). I have used
> these options for graphite and it worked just fine.
Thanks for your reply! In addition with the 'pbc = full' options it solves all
my problems w
Hi Justin,
> In addition to that, you may consider using pbc = full to get an
> infinite system and potentially avoid some of those edge effects it
> looks like you are seeing. I know others have used that kind of
> setup with carbon nanotubes (not my area of expertise, but I've read
> the discuss
André Farias de Moura wrote:
Hi Michael,
if you are not interested in the substrate dynamics, then you could try
the freeze group options (freezegrps and freezedim). I have used these
options for graphite and it worked just fine.
best,
André
In addition to that, you may consider using pbc =
Hi Michael,
if you are not interested in the substrate dynamics, then you could try
the freeze group options (freezegrps and freezedim). I have used these
options for graphite and it worked just fine.
best,
André
> Dear Listmembers,
>
> This post is quite lengthy because it contains several diffe
Dear Listmembers,
This post is quite lengthy because it contains several different problems that
I came across during my simulations and that I cannot figure out up to now. I
included some links to pictures to give you some visualization and would be
glad for every suggestion or hint even to part
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