[gmx-users] Switching Group to Verlet

Mario Fernández Pendás mariofp77 at gmail.com
Fri Oct 21 16:46:38 CEST 2016


Dear Mahmood,

I always find very useful this page:
http://manual.gromacs.org/online/mdp_opt.html

For your particular case I think you should look at
http://manual.gromacs.org/online/mdp_opt.html#out

Cheers,
Mario

2016-10-21 15:33 GMT+01:00 Mahmood Naderan <mahmood.nt at gmail.com>:
> 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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