Dear all,
I want to mix three different types of liquids with different number of molecules using read_data command. But, i get this error “Impropers defined but no improper types”. How can i fix the problem? (i searched the mailing list but i could not find my answer)
my input file is as follow:
BE
echo both
units real
atom_style full
dimension 3
pair_style lj/cut/coul/long 10 11
pair_modify mix arithmetic
kspace_style ewald 1.0e-4
bond_style harmonic
angle_style charmm
dihedral_style hybrid opls charmm
improper_style cvff
read_data 1.data extra/atom/types 17 extra/bond/types 15 extra/angle/types 25 extra/dihedral/types 18 extra/improper/types 3
read_data 2.data add append offset 12 8 12 12 2
read_data 3.data add append offset 5 7 13 6 1
velocity all create 298.15 87287 mom yes rot yes
neighbor 2 bin
neigh_modify every 1 delay 0 check yes one 100000 page 1000000
thermo_style custom step temp etotal density
thermo 10000
dump 1 all atom 1000 dump.lammpstrj
dump 2 all dcd 1000 dump.dcd
dump_modify 2 unwrap yes
minimize 1.0e-8 1.0e-8 50000 50000
#fix shake all shake 0.000001 500 0 m 1.0 a 1 8 9 10 11 12 13 14 16 17 18
fix 1 all npt temp 298.15 298.15 10 iso 1.0 1.0 100
timestep 1
#restart 5000 11.restart
run 200000
write_data mixture.data