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Re: [lammps-users] question


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 13 Apr 2018 05:13:17 -0400

...and why do you need dihedrals with EAM and LJ potentials?

On Fri, Apr 13, 2018 at 5:11 AM, Axel Kohlmeyer <akohlmey@...24...> wrote:
> 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.



-- 
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.