Hi dear users
How can I choose suitable timestep for my simulation?
I have simulated a highly charged particle in electrolyte and I use timestep=2.0 fs, But my results does not converge even after 20,000,000 time steps. Is it because of my timestep?
Should I use smaller timestep for this simulation?
thanks alot for your attention
Ly
Hi dear users
How can I choose suitable timestep for my simulation?
please think about what determines a suitable time step.
anybody doing MD simulations should be able to answer
this on his/her own.
I have simulated a highly charged particle in electrolyte and I use
timestep=2.0 fs, But my results does not converge even after 20,000,000 time
what "results" are not converging?
steps. Is it because of my timestep?
what makes you think that this could be the case?
Should I use smaller timestep for this simulation?
what would that accomplish?
axel.
Hi dear Axel
My important result is particle’s velocity wich does not converge and I think this is because of large movement of particle between two timesteps
So what is your idea?
thanks alot Ly
Hi dear Axel
My important result is particle's velocity wich does not converge and I
why should this converge? and to what?
think this is because of large movement of particle between two timesteps
So what is your idea?
my idea is that you should first try to
answer the other questions i posed.
axel.
You can look at the fix nve/limit command. It auto-adjusts
the timestep.
Steve