Hi,
The previous post helped, the bounding box values were incorrect. And i could run a few simulations.
Thanks. The problem here is using pair_style hybrid
the error is
ERROR: Illegal pair_style command
Is the syntax alright ? Am following the manual closely.
units real
dimension 3
newton on
boundary p p p
atom_style full
kspace_style ewald 1.0e-6
kspace_modify mesh 32 32 32 order 8
read_data data.r110-wat
group spc molecule 2
group rut type 1 2
pair_style hybrid lj/cut/coul/long 10.0 12.0 buck/coul/long
pair_coeff 1 1 buck/coul/long 717647.4 0.154 121.0676
pair_coeff 2 2 buck/coul/long 271716.3 0.234 696.8883
pair_coeff 1 2 buck/coul/long 391049.1 0.194 290.3317
pair_coeff 3 3 lj/cut/coul/long 10.0 12.0 0.1554 3.165
pair_coeff 4 4 lj/cut/coul/long 10.0 12.0 0.0 1.7818
bond_style harmonic
bond_coeff 1 1059.168 1.012
angle_style harmonic
angle_coeff 1 75.90 109.47
timestep 2.0
thermo_style custom step temp pe etotal press vol evdwl ecoul elong
thermo 50
fix 1 rut nvt 300.0 300.0 100.0
dump mydump all atom 100 atom.dump
dump 1 all xyz 100 min-in.r110-wat
minimize 1.0e-4 1.0e-6 10000 1000000
fix 1 rut nvt 300.0 300.0 100.0
fix 2 spc shake 1.0e-6 50 10 b 1 a 1
run 30000
Thanks in advance.
Ritwik kavathekar