I need help to set up a hybrid pair potential with sw and lj. I have made the following script and some variants, but I cannot make it work.
This one goes up to the line “print after morse” and then says: ERROR: Pair coeff for hybrid has invalid style/
(If all are sw or all are morse, the script works ok)
Can anyone point to me what’s the right way to set up this hybrid simulation? If I replace the sw for lj/cut works, so I wonder if there is some
limitation for the use of sw with hybrid (and if yes, whether it can be removed).
A second question: in a hybrid simulation that includes a three body potential such as sw, is the three body loop done for all the atoms or
only the sw ones?
Thanks so much for your help,
boundary p p p
special_bonds 0.0 0.0 1.0
#pair_style morse 8.
pair_style hybrid sw morse 8.
print before morse
pair_coeff * * morse 1. 3.0 3.
print after morse
pair_coeff 1 1 two.sw Si NULL
print after sw
neighbor 2.0 bin
neigh_modify every 2 delay 4 check yes
thermo_modify flush yes
fix 1 all npt 275.0 275.0 500.0 xyz 0. 0. 2000
data.poly24-500mW (31.8 KB)
two.sw (1.57 KB)