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Re: [lammps-users] question
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Re: [lammps-users] question


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 13 Apr 2018 05:11:22 -0400

On Fri, Apr 13, 2018 at 4:39 AM, ehsan gowdini <ehsangowdini@...24...> wrote:
> Hi dear all
>
> I want to calculate my system potential energy from 200 to 1800 kelvin
> I use EAM and L-J potential for my system but I see this error
>
> ERROR: Dihedral charmm is incompatible with Pair style
> (../dihedral_charmm.cpp:402)
> Last command: minimize        0 0 100000 1000000
>
>
> what is your guide to solve this ( change pair style ? what pair style? ....)

how about reading the documentation?
http://lammps.sandia.gov/doc/dihedral_charmm.html

axel.

>
> best
>
> Ehsan
>
>
> this is my input command
>
>
> units           real
> atom_style      full
>
> neighbor        1 bin
> neigh_modify    delay 2 every 1
>
> bond_style      harmonic
> angle_style     charmm
> dihedral_style  charmm
>
>
> read_data       256b.data
> pair_style     hybrid lj/cut 14.0 eam
> dihedral_coeff  1 3.1 2 180 0.5
>
> pair_coeff      2*2 2*2 eam Au_u3.eam
>
> pair_coeff      1 2 lj/cut 0.048427138 1.41964710735663
> pair_coeff      1 1 lj/cut 0.10492547 1.7155
>
> pair_modify     mix arithmetic
>
> kspace_style    none
>
>
>
>
> group           CA type 1
>
> fix             1 CA setforce 0.0 0.0 0.0
>
> thermo          200
> thermo_style    custom step temp pe etotal press vol ke enthalpy evdwl
> epair ebond eangle edihed
>
> minimize        0 0 100000 1000000
>
> special_bonds   charmm
> dump            npt all dcd 5000 ionized-npt.dcd
> fix             2 all npt temp 298.0 298.0 100.0 y 1.0 1.0 500
> run             4000000
> unfix           2
> undump          npt
>
> fix             3 all nvt temp 298.0 298.0 100.0
> fix             4 all shake 1e-6 500 0 m 1.0 a 17
> velocity        all create 180.0 12345678 rot yes mom yes dist gaussian
> velocity        CA create 0.0 12345678  rot yes mom yes dist gaussian
>
> timestep        0.5
>
> restart         10 ionized.restart1 ionized.restart2
> dump            1 all dcd 5000 ionized.dcd
> #dump_modify    1 image yes scale yes
>
> run             10000000
>
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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.