Dear all
I want to calculate potentials of mean force(for distance,2$B"r!A#2#0"r(B 0.1$B"r(B
/bin) using umbrella sampling in Amber8.
So I could get a DUMPAVE file.(The first field is each time point, the
second field is
the values of the reaction coordinate)
But I can't understand how to manipulate the DUMPAVE file in WHAM program.
I read the WHAM manual written by Pro. Alan Grossfield , but I can't
understand.
I can't also understand "wham" command. What does "hist_min and hist_max"
mean
in my case ? Doest it mean that "hist_min = 2, hist_max = 20" ?
Adittionally I can't understand metadatafile formats. What does
"loc_win_min"
mean in my case ?
Could you please give me a suggestion?
Thank you
Atsutoshi Okabe
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Received on Wed Nov 02 2005 - 03:53:00 PST
