Dear all.
I'm trying to compute potentials of mean force (for distance) using umbrella
sampling with WHAM programs prepared by Dr.Alan Grossfield.
Then,I got freefile(outfile) like this:
#Coor Free +/- Prob +/-
5.098039 0.237813 nan 0.018599 nan
5.294118 0.272344 nan 0.017543 nan
5.490196 0.208319 nan 0.019551 nan
5.686275 0.179044 nan 0.020544 nan
Does Free values(second field) mean A(x) value, A(x)= -kTlnP'(x)-U'(x)+F?
I checked wham.c file of wham programs. So I understood that Free values
corresponds "free_ene[i]".
But I couldn't understand how "free_ene[i]" is computed" in wham programs.
Could you please give me a suggestion?
A.Okabe
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Received on Sun Feb 26 2006 - 06:10:10 PST
