Dear all,
I want to simulate a water droplet on the silica surface and determine the contact angle of water. I use clayff force field for silica and tip3p water model, the temperature of water is 300 K and the surface is completely frozen by setforce command. I start simulation, but for example in the log file that is attached after 621000 steps the potential energy would be constant and the water molecules on the top of silica haven’t any movement. What is problem? Is there anybody have constant potential energy in the simulation? and Is it true to have constant potential energy or not?
I would be appreciate if you could help me.
Neda
Dear all,
I want to simulate a water droplet on the silica surface and determine the contact angle of water. I use clayff force field for silica and tip3p water model, the temperature of water is 300 K and the surface is completely frozen by setforce command. I start simulation, but for example in the log file that is attached after 621000 steps the potential energy would be constant and the water molecules on the top of silica haven’t any movement. What is problem? Is there anybody have constant potential energy in the simulation? and Is it true to have constant potential energy or not?
I would be appreciate if you could help me.
Neda
log.lammps (92.4 KB)
Dear all,
I want to simulate a water droplet on the silica surface and determine the
contact angle of water. I use clayff force field for silica and tip3p water
model, the temperature of water is 300 K and the surface is completely
frozen by setforce command. I start simulation, but for example in the log
file that is attached after 621000 steps the potential energy would be
constant and the water molecules on the top of silica haven't any movement.
What is problem? Is there anybody have constant potential energy in the
simulation? and Is it true to have constant potential energy or not?
there is not enough information here to make any assessment of what is
going wrong?
at any rate, this doesn't look like a LAMMPS problem, but a problem with
setting up and monitoring MD simulations as such. that would be a topic of
discussion with your adviser. a mailing list cannot be a replacement for
that.
axel.
Most likely you have forgotten to add an integrator (fix nve, fix nvt etc).
Anders