Dear Sir/ Madam,
I am a beginner of MD and I am trying to simulate Kaolinite clay using LAMMPS.
Until now, I’ve just managed to make the crystal structure of this clay. However to perform the simulation, the required force-field “CLAYFF” is not readily available in LAMMPS library to perform the simulation. From one of the papers from Sandia, it is demonstrated that LAMMPS can do this task but as I am beginner, I am not able to understand how to do it. I need directions from you, how can I simulate Kaolinite clay.
Also kindly let me know any other useful information,
regards,
Gaurav Goel
Assistant Professor
Civil Engineering
Sharda University
::DISCLAIMER::
Dear Sir/ Madam,
I am a beginner of MD and I am trying to simulate Kaolinite clay using
LAMMPS.
well, then my first recommendation is to begin by
learning how to do MD *first* and only *then* move
on to simulate a more complex system like a clay.
starting with a complex system is a bad idea since
you'll never know whether things don't work because
of lack of understanding of MD techniques in general
or specific mistakes related to the specific model.
Until now, I've just managed to make the crystal structure of this clay.
However to perform the simulation, the required force-field "CLAYFF" is not
readily available in LAMMPS library to perform the simulation. From one of
the papers from Sandia, it is demonstrated that LAMMPS can do this task but
as I am beginner, I am not able to understand how to do it. I need
directions from you, how can I simulate Kaolinite clay.
please see previous discussions on the subject in
the mailing list archives, e.g. this thread:
http://lammps.sandia.gov/threads/msg30528.html
in general, you should realize that a mailing list
is not a good way to learn a new technique from
ground up. there are tutorials, classes, textbooks
and more. you should also be aware that while
MD is fairly simple to operate at all as a tool,
but the real skill comes from practice, experience
and understanding of the underlying physics and
statistical mechanics. you can compare it to say,
a hammer and chisel: almost everybody can
wield the hammer and split a piece of stone,
but that doesn't automatically make you a sculptor.
HTH,
axel.