Dear LAMPS users,
I want to use a hybrid pair style to simulate metal and a water interface.
For metal I want to use eam potential and for water I am not sure which potential would be compatible with water, so decided to use just LJ/TIP4P/ICE potential.
I prepared the eam potential for metal lattice and it works.
and used atom type full but that gave error, so decided to use LJ/TIP4P/ICE only for water.
I have3 atom types. I want to use hybrid pair_style My system temperature and pressure conditions and prove(npt) that I’m going to measure the temperature of the phase transition and the study of the physical properties of the interface, and I do not know if my potential is and what the potential for the water I use and what is the potential for common surface water and metal I also nickel metal Thanks
Dear LAMPS users,
I want to use a hybrid pair style to simulate metal and a water interface.
For metal I want to use eam potential and for water I am not sure which
potential would be compatible with water, so decided to use just
LJ/TIP4P/ICE potential.
I prepared the eam potential for metal lattice and it works.
"it works" is a very vague and imprecise description. it is best
avoided. you probably wanted to say "it runs without an error,
warning, or crashing after a while". ... or did you want to say, it
reproduces some suitable reference data for the model correctly??
and used atom type full but that gave error, so decided to use LJ/TIP4P/ICE
only for water.
this statement makes no sense. atom type full works well with eam,
since it is a superset of what eam requires.
I have3 atom types. I want to use hybrid pair_style My system temperature
and pressure conditions and prove(npt) that I'm going to measure the
temperature of the phase transition and the study of the physical properties
of the interface, and I do not know if my potential is and what the
potential for the water I use and what is the potential for common surface
water and metal I also nickel metal Thanks
figuring out what is a good potential for your specific needs is part
of the process or performing MD simulations. it is very specific to
the kind of problem that you are looking into and the kind of
information that you want extract from your simulation and thus it is
unlikely that somebody else can do this for you (and also you need to
consider, "what are good simulation strategies?". just treating a
simulation like an experiment, i.e. setting up the system, running and
waiting for things to happen is rarely an effective strategy. time and
length scales are often insufficient for that to produce useful
observables directly).
since in 2014 crystal balls are in as a short a supply as they were
last year, the best way for you to proceed is to study the vast amount
of literature and look for a variety (not just one) of studies that
have done similar (or perhaps even the exact same) things and learn
how to set up and analyse simulations for your project.
axel.