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

[변진영]

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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