Dear all, I am setting up a simulation of a polymer and TIP3P water using the hybrid overlay pair style but keep getting the error: Pair coeff for hybrid has invalid style. I have checked documentation and defined the substyles in the pairstyle command but the error persists. I have posted the erring sections of the input file and the two data files. Please help.
pair_style hybrid/overlay lj/charmm/coul/long 8.0 10.0 lj/cut/coul/long 10.0
read_data datafile1 extra/atom/types 2 extra/bond/types 1 extra/angle/types 1 extra/dihedral/types 0 extra/improper/types 0
read_data datafile2 add append offset 7 8 13 13 1 group water shift 0 0 0
displace_atoms water move 0 0 150 units box
Data file 1:
Pair Coeffs
1 lj/charmm/coul/long 7.0000E-002 3.5500000840408314 3.5000000035901847E-002 3.5500000840408314
2 lj/charmm/coul/long 7.00000E-002 3.5500000840408314 3.5000000035901847E-002 3.5500000840408314
3 lj/charmm/coul/long 7.00000E-002 3.5500000840408314 3.5000000035901847E-002 3.5500000840408314
4 lj/charmm/coul/long 0.24999998789 3.5500000840408314 0.12499999995788810 3.5500000840408314
5 lj/charmm/coul/long 6.599999998253E-002 3.5000001306733628 3.3000000090627910E-002 3.5000001306733628
6 lj/charmm/coul/long 2.999999997399E-002 2.4200001437387519 1.5000000006869867E-002 2.4200001437387519
7 lj/charmm/coul/long 2.999999997399E-002 2.5000000682689802 1.5000000006869867E-002 2.5000000682689802
Data file2 (water):
Pair Coeffs
1 1 lj/cut/coul/long 0.000000 0.000000 10.000000
1 2 lj/cut/coul/long 0.000000 0.000000 10.000000
2 2 lj/cut/coul/long 0.102000 3.150700 10.000000