Hi all,
I have a system of a water film on top of a copper surface (both at the top and bottom of the simulation box). I am trying to distinguish water molecules from each other such that the top and bottom molecules are recognizable. I have tried changing the type of atoms such that there are two different types for Oxygen (let’s say type 2 and 4) and two types for hydrogen (3 and 5) in the data file with identical bonds and angles. In this case, I face a problem defining the pair style potentials because this line for example gives error of expected integer:
pair_style hybrid lj/cut/tip4p/long 2 3 1 1 0.125 12.0 eam lj/cut/tip4p/long 4 5 1 1 0.125 12.0
If I don’t include the third term in pair style hybrid and only right the corresponding pair coefficients, then the interactions are not defined properly between some of the atoms.
I would be thankful if you can help me do this in a better way or somehow make it work.
Thank you so much for your help.
Hi all,
I have a system of a water film on top of a copper surface (both at the
top and bottom of the simulation box). I am trying to distinguish water
molecules from each other such that the top and bottom molecules are
recognizable. I have tried changing the type of atoms such that there are
two different types for Oxygen (let's say type 2 and 4) and two types for
hydrogen (3 and 5) in the data file with identical bonds and angles. In
this case, I face a problem defining the pair style potentials because this
line for example gives error of expected integer:
pair_style hybrid lj/cut/tip4p/long 2 3 1 1 0.125 12.0 eam
lj/cut/tip4p/long 4 5 1 1 0.125 12.0
If I don't include the third term in pair style hybrid and only right the
corresponding pair coefficients, then the interactions are not defined
properly between some of the atoms.
I would be thankful if you can help me do this in a better way or somehow
make it work.
i just answered a post describing the same problem. please see my other
e-mail.
axel.