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A ( )
1
2
V i ()= k (i ) ,
2
1
A i ( )= A0 ln ( ( j ) )V i ()+ Fi
ni (ib )()
( )=
i=1
Nw
n j e (V () F )
j
j =1
e F = e V () ( )d ( )
i
1
V i ()= k (i )2 .
2
(bi ) ()
contendo [min, max], que contm todos os de cada simulao. Deve-se escolhe um
M=1+int(
min
max
e F =i , dessa forma
i
n i (ib) ( j )
( j)=
i=1
Nw
j e V ( )
j=1
k = (i ) e V
(i )
i=1
( j)
j=1
novo
antigo
j
<
Onde a tolerncia
A ( j)=
1
ln ( ( j) ) + A 0
A 0=max
{ 1 ln ( p ( ) )}
j
M
j=1
(ATTA-FYNN, 2015)
Referncias
ROUX, B. The calculation of the potential of mean force using computer simulations.
Computer Physics Communications, v.91, p.275282,1995. Disponvel em <
http://dx.doi.org/10.1016/0010-4655(95)00053-I>
ATTA-FYNN, R. ; BYLASKA, E. J.; JONG, W. A. Potential of Mean Force (PMF)
Calculations using the Weighted Histogram Analysis Methods (WHAM). Pacific
Northwest National Laboratory, Richland. Disponvel em < http://www.nwchemsw.org/images/Nwchem-pmf.pdf>
KUMAR, S.; BOUZIDA, D.; SWENDSEN, R. H.; KOLLMAN, P. A.; ROSENBERG, J. M..The
weighted histogram analysis method for free-energy calculations on biomolecules. I.
The method. Journal of Computational Chemistry, v. 13,p. 10111021, 1992.