# TERSOFF PARTICLE IN WATER

you still don't include the mailing list, so i do it for you.

b) Then I have some troubles about the way of explaining which I can't
figure out now.
c) When you say " this seems to be more a question of the science" and "i
don't even want to think about it" I thought the question were going to out
of the scope of the mail list, this my misunderstanding so let me put this
in this way: The origin of the interactions between O-B and 0-N comes from
the LJ parameters of B, N that are given in Juan Ha Lee, 2006, "A Study on a
Boron-Nitride Nanotube as a Gigahertz Oscillator". Since I cannot combine
Tersoff particle and SPC/E water model, I used Lorentz-Berthelot combining
rule utilizing epsilon and sigma parameters of B,N and O.

well, and - like i mostly suspected - is the heart of your problem.
you cannot do that. you have a generated completely bogus set of
parameters. this *cannot* work. mixing rules work at best for "like"
atom types and even there there are problems. for mixing something
that is so vastly different, you simply cannot those rules. and what
says that you can exclude charge interactions. is the BN really
completely non-polar? you don't need to use parameters for BN, but you
need to find a parameterization for BN with SPC/E water (and not just
some water potential).

axel.

I studied on BN simulations in the literature very much and saw no charge
and coulombic interactions that is why I exclude the charges but if you
consider it as a possible deficiency of the model, maybe I should go over
and check if I missed something about that.

Besides charge considerations, one thing I cannot understand clearly is
which of the following statements you are exactly saying:

a)Using LJ parameters in addition to tersoff and SPC/E is mistake
b)Using combining rules for 0-B and 0-N is a mistake
c)Both of a and b.

Also I want to add that I tried LJ interaction just for cross relations but
not for B-B and N-N interactions because I got inconsistent results for pure
solid BN model with LJ; however, tersoff did well.

As you say parameterization for BN with SPC/E is exaclty what I am looking
for.