please *always* copy the mailing list on your replies. people have to
see how things are resolved. thanks.
Hi
Thanks from your replying but as you said many of simulations are carried by
monto carlo! And also in lammps mailing list many students have asked if
there is any technique for calculation adsorption heat energy maybe they got
the point.
my conclusion would be different. when many people are asking the same
question and there is no record of any satisfactory answer, it would
tell me that you are looking at a "hard" problem, or a bad choice of
method.
Now i need one of those example code to understand how it is possible by
lammps software.
this is the wrong question. for starters, LAMMPS is not a monte carlo
software. so if you want to do monte carlo, you need to find one.
towhee has been mentioned on this list several times, for example.
furthermore, it is *your* job to figure this out, not somebody else's.
figuring something out does not work by asking people to hand you
examples. rather have to assess what has been done, make a summary of
the techniques applied, what information is extracted and how it is
analyzed. if so many people have used monte carlo for this kind of
problem that has to be a reason for it. you need to understand it.
otherwise it is pointless to proceed. in case you find somebody using
MD for studying adsorption in confined environments, study very
carefully how it was done, what the boundary conditions are, if any
special methods were used and how this all could be applied to your
case.
once you understand what others have done, you can devise a strategy
for yourself and then - and *only* then - you should start worrying
about how to do it with LAMMPS.
as a final reminder, this is an exchange that you should have had with
your adviser, not with some random person on a mailing list. if you
did not have that conversation, it is high time to have it. that is
what advisers are for.
axel.