all pair coeff are not set

Dear All,

I am working on a system that has water droplets wetting on different polymer surfaces, which involves tip3p water model.

For tip3p water model, it requires “lj/cut/coul/cut” as pair style and “harmonic" for both bond and angle styles, while for polymer it needs the class2 as the potential type. That’s where I think the “hybrid” come in

Here is an example of my input file, the polymer surface is pp.

units real #says which unit system is to be used
atom_style full #specicfies the kind of atomic system we use

pair_style hybrid lj/cut/coul/cut 10.0 8.5 lj/class2/coul/cut 10.0 8.5
bond_style hybrid harmonic class2
angle_style hybrid harmonic class2
dihedral_style class2
improper_style class2

dimension 3 #specify the number of dimensions
boundary p p m #says the periodicity in each dimension

read_data data.pptip3p500

pair_coeff 1 1 lj/cut/coul/cut 0.1521 3.1507
pair_coeff 2 2 lj/cut/coul/cut 0.0460 0.4000
pair_coeff 1 2 lj/cut/coul/cut 0.0836 1.7753
pair_coeff 3 3 lj/class2/coul/cut 0.0200000000 2.9950000000
pair_coeff 4 4 lj/class2/coul/cut 0.0540000000 4.0100000000
pair_coeff 5 5 lj/class2/coul/cut 0.0540000000 4.0100000000
pair_coeff 6 6 lj/class2/coul/cut 0.0540000000 4.0100000000

bond_coeff 1 harmonic 450.0000 0.9572
bond_coeff 2 class2 345.0000 -691.8900 844.6000 1.1010
bond_coeff 3 class2 299.6700 -501.7700 679.8100 1.5300
bond_coeff 4 class2 345.0000 -691.8900 844.6000 1.1010
bond_coeff 5 class2 299.6700 -501.7700 679.8100 1.5300
bond_coeff 6 class2 345.0000 -691.8900 844.6000 1.1010
bond_coeff 7 class2 299.6700 -501.7700 679.8100 1.5300
bond_coeff 8 class2 299.6700 -501.7700 679.8100 1.5300

angle_coeff 1 harmonic 104.52 55.0000
angle_coeff 2 class2 39.6410 -12.9210 -2.4318 107.6600
angle_coeff 3 class2 41.4530 -10.6040 5.1290 110.7700


With this input file, I deleted the bond coeff, angle coeff and pair_coeff section in the data file that was read.

When I submit this job, it can finish reading the data file and go through all the setting of coefficients shown above until it meets the command “minimize”. Then it will pop out the error information that “all pair coeff are not set”

Is there any thing wrong with my input file? I thought I have specify each pair coefficients that I need.

Thank you very much

Jing

Where are the 1-3 and 2-3 interactions?

Steve

I did the mixing manually and calculated the interaction between 1-36 and 2-36 and this error is fixed. Thank yo very much!

Jing