[gmx-users] NVE simulations

Mehmet Suezen suzen at theochem.tu-muenchen.de
Tue Jul 9 11:05:31 CEST 2002

"David L. Bostick" wrote:
> It all depends on that initial configuration and velocities for an NVE
> simulation. 

Hi David,

Isn't true that, "in principle" equilibrium configuration should not
on initial conditions?  If not than I'd say the system is not in
equilibrium state
and instead of changing ensemble will extent NVT  simulation or decrease
the integration time step before NVE run. One measure for an equlibrium
state  would be checking Maxwell-Boltmann velocity distribution or
Boltmann H-function where it decays to a constant value if system
approach to equilibrium. 



More information about the gromacs.org_gmx-users mailing list