Hello,
I am trying to use tip4p model with a 10 angs3 box of water, but gives a “ERROR: Out of range atoms - cannot compute PPPM”. Am attaching my geometry. These parameters were used in the mailing list before and worked. The same geometry was tested with spc water and that worked too.
Thanks in advance.
Ritwik.
units real
dimension 3
newton on
boundary p p p
atom_style full
kspace_style pppm/tip4p 0.0001
read_data tip4p.data
pair_style lj/cut/coul/long/tip4p 1 2 1 1 0.1250 0.3 8.0
pair_coeff 1 1 0.16275 3.16435
pair_coeff 1 2 0.0 0.0
pair_coeff 2 2 0.0 0.0
bond_style harmonic
bond_coeff 1 450.0 0.9572
angle_style harmonic
angle_coeff 1 55 104.52
timestep 1.0
dump 1 all atom 10 trajectory.lmptrj
fix 1 all shake 1e-6 50 100 a 1 b 1
fix 2 all nvt temp 300.0 300.0 1.0
thermo_style multi
thermo 10
run 500000
in.tip4p (4.7 KB)
Hello,
I am trying to use tip4p model with a 10 angs3 box of water, but gives a
"ERROR: Out of range atoms - cannot compute PPPM". Am attaching my geometry.
These parameters were used in the mailing list before and worked. The same
geometry was tested with spc water and that worked too.
did you consider that SPC water has a different geometry than TIP4P?
i have no idea how well fix shake can handle that kind of change.
have you tried out using a large force constant for bonds and angle
and do a few steps of minimization first to bring the atom positions
closer to what you need?
cheers,
axel.
Hello,
I am trying to use tip4p model with a 10 angs3 box of water, but gives a
"ERROR: Out of range atoms - cannot compute PPPM". Am attaching my geometry.
These parameters were used in the mailing list before and worked. The same
geometry was tested with spc water and that worked too.
did you consider that SPC water has a different geometry than TIP4P?
i have no idea how well fix shake can handle that kind of change.
have you tried out using a large force constant for bonds and angle
and do a few steps of minimization first to bring the atom positions
closer to what you need?
cheers,
axel.