Dear LAMMPS users ,
I have :
pair_style hybrid/overlay lj/cut/tip4p/long 3 2 1 1 0.15 10.0 lj/cut 10.0
and I also have pair_coeff like this :
pair_coeff 1 1 lj/cut 0.0117 5.1645
pair_coeff 4 4 lj/cut 0.1684 2.2589
Dear LAMMPS users ,
I have :
pair_style hybrid/overlay lj/cut/tip4p/long 3 2 1 1 0.15 10.0 lj/cut 10.0
and I also have pair_coeff like this :
pair_coeff 1 1 lj/cut 0.0117 5.1645
pair_coeff 4 4 lj/cut 0.1684 2.2589
#---------------------------------------------
pair_coeff 1 3 lj/cut 0.124657 3.783
pair_coeff 3 4 lj/cut 0.142124 2.758
#--------------------------------------------------------
pair_coeff 2 2 lj/cut/tip4p/long 0.0 0.0
pair_coeff 3 3 lj/cut/tip4p/long 0.16275 3.16435
pair_coeff 2 3 lj/cut/tip4p/long 0.0 0.0
pair_coeff 3 5 lj/cut 0.0859 3.3997.....
I get " All pair coeffs are not set " error because of line:217 of pair.ccp
file .
Can you please let me know what the problem is ?
which part of "all pair coeffs are not set" is so difficult to understand?
i see lots of them missing...
axel.
also, from what is shown, there is no reason to use hybrid/*overlay*
for a choice of potentials that you have. in fact, even hybrid would
not be needed for this combination.
Dear Axel ,
With this reply I think I don’t know anything about how I can use two different pair_styles in one simulation.
My system has two different graphene layers and ( water + NaCl ) between these layers .
I wanted to use TIP4P for water and lj/cut for all other atom species . ( I also want to check lj/cu/coul/long !!! ) .
I will be grateful if you can let me know how I can use them in my simulation .
Thanks in advance .
Best ,
Saeed.
Dear Axel ,
With this reply I think I don't know anything about how I can use two
different pair_styles in one simulation.
that is why programms like LAMMPS come with a documentation. it is
there so you can know. however, there is a catch: you have to
acknowledge that most software packages do not provide a closed
solution for a specific proble, but are a toolkit of components that
have to be properly assembled to realize a simulation. the consequence
of that is that you have to make an effort to actually understand how
pieces work, and not just make a best guess and see whether it gives
you what you want and if not ask others to straighten it out for you.
My system has two different graphene layers and ( water + NaCl ) between
these layers .
I wanted to use TIP4P for water and lj/cut for all other atom species . ( I
also want to check lj/cu/coul/long !!! ) .
I will be grateful if you can let me know how I can use them in my
simulation .
i already gave you all the necessary hints in my previous response. as
it is rather a problem of you not having a clear concept of what you
are doing and not thinking logically, there is no point in simply
telling you what to do. you will just make the same mistake and ask
the same kind of question at the next trivial problem. instead try to
give a proper answer to the following questions. if you pay attention
and carefully study the documentation (and mailing list archives), you
should be able to answer the questions yourself (and if not, you might
start thinking about a career change). here we go:
1) what is the difference between pair style hybrid and pair style
hybrid/overlay?
2) how is the potential energy defined for atoms modeled with
lj/cut/coul/long when the atoms have no charge? are there other pair
styles that should give the same energy and forces in this case? if
yes, which ones?
3) what is the difference between pair styles lj/cut/coul/long and
lj/cut/coul/tip4p?
4) what happens if you use pair style lj/cut/coul/tip4p but have more
atom types than those identified as water hydrogen and oxygen? how are
the other atoms treated?
5) is there a difference if you have water molecules that are modeled
with lj/cut/coul/tip4p and you have non-water atoms interacting with
the water atoms between using lj/cut/coul/tip4p for all of those atoms
and using lj/cut/coul/long via a hybrid style for all interactions
that are not water-water? if yes, what is the difference and where
does it come from? if no, why?
axel.