[gmx-users] velocity output

[Erik Lindahl]

Rui Qiao wrote:

>Hi everyone:
>	I am wondering how the velocity is outputed during the
>simulation: since leap-frog is used, the velocity is available at
>t+dt/2. So how is velocity at t+dt outputed? or the velocity output is
>actually at t+dt/2?
>
Hi Rui,

The veolcity you get is at t, just as the coordinates. It is calculated 
as the average
of t-dt/2 and t+dt/2, but this is exact for verlet class integrators.

Cheers,

Erik