Dears,
I would like to know what needs to be done in the source code to have
Lammps work with the following input file:
units metal
atom_style charge
dimension 3
boundary p p p
read_data data.SiO2
velocity all create 300.0 2349852
pair_style hybrid lj/cut/coul/long 12.0 sw
pair_coeff 1 1 lj/cut/coul/long 0.005020763 3.368716374 12.0
pair_coeff 1 2 lj/cut/coul/long 4.53494E-07 5.267600850 12.0
pair_coeff 2 2 lj/cut/coul/long 4.09613E-11 8.236852151 12.0
pair_coeff * * SiO.sw Si O
kspace_style pppm 1.0e-4
neighbor 2.0 bin
neigh_modify delay 5
fix 1 all nvt 300.0 3000.0 0.021
thermo_style custom step temp press pe ke etotal epair
thermo 200
run 1000000
&&&&&&&&&&&&&&&& SiO.sw &&&&&&&&&&&&&&&&&&&&&&&&
Si Si Si 1.0 1.0 1.80 0.000 1.20 -0.333333333333 0.000000000
0.6022245584 4.0 0.0
Si Si O 1.0 1.0 1.80 0.000 1.20 -0.333333333333 0.000000000
0.6022245584 4.0 0.0
Si O Si 1.0 1.0 1.80 0.000 1.20 -0.333333333333 0.000000000
0.6022245584 4.0 0.0
Si O O 1.0 1.0 3.00 125.0 2.60 -0.333333333333 0.000000000
0.6022245584 4.0 0.0
O Si Si 1.0 1.0 2.60 6.240 2.00 -0.333333333333 0.000000000
0.6022245584 4.0 0.0
O Si O 1.0 1.0 1.80 0.000 1.20 -0.333333333333 0.000000000
0.6022245584 4.0 0.0
O O Si 1.0 1.0 1.80 0.000 1.20 -0.333333333333 0.000000000
0.6022245584 4.0 0.0
O O O 1.0 1.0 1.80 0.000 1.20 -0.333333333333 0.000000000
0.6022245584 4.0 0.0
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
Basically, I would like to use a LJ with PPPM and add a 3-body SW in
which the 2-body contributions are set to zeros (A=0.0)
I found two limitations before LAMMPS can run with this input:
1: It seems that I can not add forces from 2 different force fields on
to the same pair interaction
2: SW is not compatible with kspace
Are there simple fixes in the source code to get this running properly.
If know can someone, please, tell me the files to change if I wanted to
create a force field that combines lj/cut/coul/long with the 3-body part
of SW?
Best wishes,
Adus