[gmx-users] GMX5.0 g_select

[Mark Abraham]

On 07/03/2015 9:19 pm, "xy21hb" <xy21hb at 163.com> wrote:
>
>
>
>
> Dear Gmxers,
>
> What I meant is to use the result of  "g_select" as index to calculate
e.g. g_hbond,

See gmx select -h about -on. gmx hbond has not been updated to use the
selection code itself, but you can script the call to gmx hbond to match
the selection for a frame with that frame.

> Since if I simply use "-n" the g_select index, it will give the selected
water in each frame.
> But then how I can average them in gromacs automatically?

Average what?

Mark

> Thanks,
>
> Yao
>
>
>
>
>
>
>
> At 2015-03-07 06:27:49, "Mark Abraham" <mark.j.abraham at gmail.com> wrote:
> >Yes, it can. I suspect that's even one of the examples in the selection
> >help.
> >
> >Mark
> >On 06/03/2015 3:43 pm, "xy21hb" <xy21hb at 163.com> wrote:
> >
> >> Dear GMXers,
> >> >
> >> >
> >> > I wonder if g_select in GMX5.0 can select some distance e.g. 5A of
the
> >> solvent e.g. water w.r.t. a protein dynamically,since different
numbers of
> >> the solvent in each time frame should be observed.
> >>
> >> Thanks,
> >>
> >>
> >> Yao
> >> --
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