[gmx-users] Which content is in gmx wham -hist output file?

[shakira shukoor]

That depends on your sampled positions which you will give as pull.xvg
files. And also there is -bins flag option in gmx wham where you can
mention the number of bins if you want to sample more.

On Fri, Jan 10, 2020 at 2:13 PM 변진영 <byunjy0614 at gmail.com> wrote:

> Each column has 0.1nm binning distance or the other distance length??
>
>
> > 2020. 1. 10. 오후 5:28, shakira shukoor <shakirashukoor1993 at gmail.com> 작성:
> >
> > The different columns indicates the counts or probability of different
> > binning distances or the windows you have considered in the simulation.
> >
> > On Fri, Jan 10, 2020 at 1:55 PM 변진영 <byunjy0614 at gmail.com> wrote:
> >
> >> Dear All,
> >> I have tried to run umbrella sampling with GROMACS.
> >> When I tried to analyze the umbrella sampling MD simulation result,  I
> >> used the module, gmx wham so that I got the result file named
> ‘histo.xvg’ .
> >> What I wonder is what does columns mean except the 1st. column(I know
> the
> >> 1st. column is reaction coordinate.)
> >> I think that roughly the other columns except the 1st. Columns mean the
> >> counts or probability for each reaction coordinate, but I don’t know
> what
> >> the columns suggested in detail.
> >>
> >> Do you know what they are????
> >>
> >> Thank you
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> >
> >
> > --
> > *Best Regards*
> >
> > Shakkira E
> > PhD student INSPIRE Scholar
> > Department of Chemistry
> > sdmdlab.xyz
> > IIT Patna
> > Bihta
> > Patna 801106
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-- 
*Best Regards*

Shakkira E
PhD student INSPIRE Scholar
Department of Chemistry
sdmdlab.xyz
IIT Patna
Bihta
Patna 801106