> Dear users,
>
> I am doing umbrella sampling in AMBER12 and to construct PMF i have used
> WHAM. The umbrella sampling was conducted for 3.0 A^0 to 14.5 A^0. which
> was divided into 24 bins with window lengths of 0.5 A^0. Using
> K=25kcal/mol/A^0^2. I run each an every simulation upto 10ns and i have
> checked that windows have overlap properly. And next to run WHAM i have
> used the following command
> /home/shubhadip/WHAM/wham/wham/wham 2.5 15.0 24 0.01 298 0 meta.dat
results.dat
> but still when i was changing the hist_min and hist_max by 0.1 A^0 the
> shape of the PMF was changed abruptly. Am i doing something wrong?
> Please advice. Thanks in advance.
>
>
> Shubhadip Das
> Phd Research Scholar
> Depeartment of Chemistry
> IIT Guwahati
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Received on Sun Mar 29 2015 - 22:30:06 PDT
