yes the velocity is scaled at each step, you can read the original
thermostat papers to see how this is done.
no, there is no way to recover the velocities at each step after the run is
over.
On Thu, Jun 4, 2009 at 12:39 PM, abi ghanem <
josephine.abighanem.univ-paris-diderot.fr> wrote:
> Hi,
> I just have a question about the rescaling of velocities,
> I am using the berendsen algoritm with a TAUPT of 5ps.
>
> This is the input for my dynamic:
>
> &cntrl
> imin=0, ntx=7, ntpr=500, ntwr=500, ntwx=500, ntwe=500,
> nscm=5000,
> ntf=2, ntc=2,
> ntb=2, ntp=1, tautp=5.0, taup=5.0,
> nstlim=100000, t=0.0, dt=0.002,
> cut=9.0,
> ntt=1,
> irest=1, nmropt=1
> &end
> &wt type='END', &end
> DISANG=cont.dat
>
> Is the velocity rescaled in my case ? if yes, how often?
>
> I didn't write a .mdvel, but i want to extarct the velocity at each step,
> is it possible and how?
>
> Thanks a lot for your help,
> Josephine
>
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Received on Fri Jun 05 2009 - 01:11:01 PDT
