[gmx-users] md-vv and md

[gozde ergin]

Hi all,


I was using md-vv as an integrator however I discovered that all bulk was
moving (drifting) during the simulation.

Than I changed the integrator and used md. The bulk molecules did not move
during the simulation, just stayed in the middle of box.

I attached the potential and kinetic energies of the systems with md-vv and
md integrator.

http://imgur.com/6aJkRoQ&fjXGmXu#0


When I use md-vv other than drifting, I also saw big jump in potential
energy after 10ns. However this is not the case for md integrator system.

Is this normal?
Does anyone face with the same problem?
What could be the reason for that?

thanks in advance.