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[lammps-users] input file of mixture
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[lammps-users] input file of mixture


From: ‪azadeh daneshvar‬ ‪ <a.daneshvar88@...16...>
Date: Tue, 20 Jun 2017 12:40:08 +0000 (UTC)

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