Problems with hybrid pair_style

Hi all,

I want to do an hybrid simulation with eam and charmm, but I don't
understand how to do it properly (my final goal is to simulate a SAM
layer on a gold surface in water).

This is my input file :

First, the atom_style name is molecular, not molecule,
so that's why you are getting the error.

Second, molecluar is a superset of atomic, so
you don't need hybrid. Atom_style molecluar is fine.

Third, you shouldn't include pair coeffs in your data
file, b/c you are defining them in your input script.
If you want them in the file, then they need to be
in the hybrid format, which they are not.

Steve

hi piero,

Hi all,

I want to do an hybrid simulation with eam and charmm, but I don't
understand how to do it properly (my final goal is to simulate a SAM
layer on a gold surface in water).

i assume you are aware of the limitations
of doing this with the LAMMPS hybrid
style, right?

This is my input file :

#####

clear
units real
dimension 3
boundary p p p

pair_style hybrid eam lj/charmm/coul/long 8 10

atom_style hybrid atomic molecule

this is pointless. since atom style atomic is
included in molecular. and it is wrong, too, since
you need atom_style full for charmm (molecular
does not include charges).

[...]

But I have done what I've read in the lammps website :

but you have not read the part that a hybrid atom style is
only needed if a specific atom style adds a property
that is not contained in another.

axel.