[gmx-users] Switching Group to Verlet

Mark Abraham mark.j.abraham at gmail.com
Sat Oct 22 14:13:09 CEST 2016


Hi,

This is an energy minimization. Its behaviour is to print every step, and
if that's verbose, it doesn't matter for the number of steps that are
typically required. A dynamical simulation has different needs and works
differently.

Mark

On Fri, Oct 21, 2016 at 4:34 PM Mahmood Naderan <mahmood.nt at gmail.com>
wrote:

> One more question.
> Currently, gromacs prints the output on every step!
>
> Step=  159, Dmax= 3.8e-03 nm, Epot= -8.39592e+05 Fmax= 2.45536e+03, atom=
> 2111
> Step=  160, Dmax= 4.6e-03 nm, Epot= -8.39734e+05 Fmax= 4.30685e+03, atom=
> 2111
> Step=  161, Dmax= 5.5e-03 nm, Epot= -8.39913e+05 Fmax= 3.78613e+03, atom=
> 2111
>
> Can you please tell me how to increase the print step? What is the
> appropriate switch for that?
>
>
> Regards,
> Mahmood
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