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[lammps-users] question


From: ehsan gowdini <ehsangowdini@...24...>
Date: Fri, 13 Apr 2018 13:09:28 +0430

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? ....)

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