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
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.
...and why do you need dihedrals with EAM and LJ potentials?
I read manual but I not found charmm dihedral style that compatible
with EAM and L-J pair style
my system that I work on it is a gold nano cluster based on graphene
sheet and I want to measure thermodynamics properties during heating
from 200 to 1800 kelvin and cooling from 1800 to 200 kelvin
I set EAM potential between gold nano particle and Lennard-Jones
potential between graphene and gold nano particles
I want to see when temperature increase, my system potential energy
how much change
I read manual but I not found charmm dihedral style that compatible
with EAM and L-J pair style
my system that I work on it is a gold nano cluster based on graphene
sheet and I want to measure thermodynamics properties during heating
from 200 to 1800 kelvin and cooling from 1800 to 200 kelvin
I set EAM potential between gold nano particle and Lennard-Jones
potential between graphene and gold nano particles
I want to see when temperature increase, my system potential energy
how much change
I read manual but I not found charmm dihedral style that compatible
with EAM and L-J pair style
the logic is the other way around. the charmm dihedral style is for
use with CHARMM force field, which in turn requires CHARMM compatible
pair styles.
if you don't have any CHARMM force field interaction in your system,
then it makes no sense to use the charmm dihedral style in the first
place.
my system that I work on it is a gold nano cluster based on graphene
sheet and I want to measure thermodynamics properties during heating
from 200 to 1800 kelvin and cooling from 1800 to 200 kelvin
I set EAM potential between gold nano particle and Lennard-Jones
potential between graphene and gold nano particles
this all has nothing to do with the error.
axel.