Hi users,
I am setting water system with dreiding force field (Mayo et. al., J. Phys. Chem. 1990, 94, 8897-8909 ), which requires pair_style (hbond/dreding/lj )
There are two atom types O and H,
for pair_coeff i used the following line,
pair_coeff 1 1 hbond/dreiding/lj 2 i 9.0 2.75 4 5 90
but its giving the error. all pair_coeffs are not set.
the before i can sense here is , due to acceptor and donor are same atom_type.
how can we fix it.
thanks in advance
regards
karthik
Hi users,
I am setting water system with dreiding force field (Mayo et. al., J. Phys.
Chem. 1990, 94, 8897-8909 ), which requires pair_style (hbond/dreding/lj )There are two atom types O and H,
for pair_coeff i used the following line,
pair_coeff 1 1 hbond/dreiding/lj 2 i 9.0 2.75 4 5 90
but its giving the error. all pair_coeffs are not set.
the before i can sense here is , due to acceptor and donor are same
atom_type.how can we fix it.
it looks like you have some kind of error
in the part of the input that you don't show us.
nobody here has any psychic powers.
axel.
Hi Axel,
I am giving the example file , where i am facing the problem.
i will also attach the files…
data file
LAMMPS DESCRIPTION
6 atoms
4 bonds
2 angles
2 atom types
1 bond types
1 angle types
-50.000000 50.000000 xlo xhi
-50.000000 50.000000 ylo yhi
-50.000000 50.000000 zlo zhi
Atoms
1 1 1 0.000000 -48.707913 -8.268376 -11.909736
2 1 2 0.000000 -49.602863 -8.257826 -12.355908
3 1 2 0.000000 -48.749200 -7.731221 -11.067194
4 2 1 0.000000 -0.054055 4.721854 26.485373
5 2 2 0.000000 0.447696 5.565017 26.678862
6 2 2 0.000000 -0.540202 4.427055 27.308096
Bonds
1 1 1 2
2 1 1 3
3 1 4 5
4 1 4 6
Angles
1 1 2 1 3
2 1 5 4 6
parameter file
pair_style hybrid/overlay lj/cut 15.0 hbond/dreiding/lj 4 4.0 5.0 90
pair_modify shift yes mix geometric
bond_style harmonic
angle_style harmonic
special_bonds dreiding
mass 1 15.9994
mass 2 1.0080
bond_coeff 1 350.00 0.98
angle_coeff 1 50.00 104.51
pair_coeff 1 1 lj/cut 0.215 3.127054
pair_coeff 2 2 lj/cut 0.000 2.138156
pair_coeff 1 1 hbond/dreiding/lj 2 i 9.0 2.75 4 5 90
Input file
units real
dimension 3
atom_style full
read_data data.water
include parm.water
neighbor 2 bin
neigh_modify delay 0 every 1 check yes
timestep 0.5
run_style verlet
thermo_style multi
thermo 10
thermo_modify flush yes
dump 1 all custom 100 dump.minimize id mol type xu yu zu
dump_modify 1 flush yes
restart 1000 rA.rest rB.rest
minimize 1e-10 1e-10 100000 1000000
write_restart r.rest
thanks a lot…
karthik
data.water (1.12 KB)
parm.water (466 Bytes)
in.water (593 Bytes)
Hi Axel,
I am giving the example file , where i am facing the problem.
well, you are obviously missing the 1 2 interactions.
for your setup, automatic mixing is not supported.
you have to do it manually.
please have a closer look at the documentation for
pair style hybrid.
i will also attach the files..
no reason to be redundant.
axel.
Why do you want to use DREIDING, a generalized force field, for water? It is a lot more common to use specific parameters for water from a specific water model.
Cy.