(no subject)

Dear LAMMPS users,

I have a question concerned with the TIP4P water model. I wonder why
the total energy in NVE simulation with TIP4P water model is not
conserved. When I did NVE simulation with TIP4P water model (12A for
L-J cutoff and 8.5A for Coulombic cutoff), the total energy was not
conserved. In stead, the kinetic energy (temperature) kept increasing.

I have used " kspace_style pppm/tip4p 10e-4", if I want to use ewald
summation in this model, can I use? how to? I think there is no option
for kspace_style.

Attached are the input script, data file and temperature file for the
TIP4P water model. Thanks.


in.txt (1.32 KB)

solvate.data (143 KB)

temp.txt (3.36 KB)