Hi LAMMPS developers and users,
I have a quick simple question about NVE integration.
What happen in NVE integration when constant electric fields is applied
by "fix" command?
Constant electric fields feed energy to atoms with charges and atoms are
accelrated increasing kinetic energy.
But if energy is constant all the time through whole time steps,
potential energy become very low?
Does energy is updated every time step considering energy by E field not
to frozen up the atoms?
It might be very fundamental question, but any comments are appreciated!
Thank you very much.
Best regards,
Nanako Takahashi
Hi LAMMPS developers and users,
ni nanako,
I have a quick simple question about NVE integration.
What happen in NVE integration when constant electric fields is applied
by "fix" command?
Constant electric fields feed energy to atoms with charges and atoms are
accelrated increasing kinetic energy.
But if energy is constant all the time through whole time steps,
potential energy become very low?
fix NVE means, that no energy is added or removed during
the integration of the equations of motion. if you add
energy with a fix, it will stay in the system and your
system will heat up. since you are basically simulating
a non-equilibrium system, you'll have to make a choice
of how you'll deal with it. one option is to add a berendsen
thermostat or some friction to balance out the added energy.
cheers,
axel.