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


From: ‪azadeh daneshvar‬ ‪ <a.daneshvar88@...16...>
Date: Sat, 24 Jun 2017 05:47:51 +0000 (UTC)

Dear Axel,
Thanks for your answer. I try moltemplate software and i could simulate my system.



From: Axel Kohlmeyer <akohlmey@...24...>
To: a.daneshvar88@...16...
Cc: "lammps-users@lists.sourceforge.net" <lammps-users@lists.sourceforge.net>
Sent: Tuesday, 20 June 2017, 17:22:26
Subject: Re: [lammps-users] input file of mixture



On Tue, Jun 20, 2017 at 8:40 AM, <lammps-users@lists.sourceforge.net> wrote:
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)

impossible to say without more information. please also provide the data files and let us know which version of LAMMPS are you using?
if you are not using the latest LAMMPS version, please download, compile, and try it.

axel.

 
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

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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.