1549380323-Statistical Mechanics Theory and Molecular Simulation

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Integrating the equations of motion 103

Gaussian random number. If the equation is solved forMvaluesξ 1 ,...,ξMto yield
valuesX 1 ,...,XM, then we simply setxi=Xi, and we have a sampling off(x) (see
Chapter 7 for a more detailed discussion).
Unfortunately, we do not have a simple closed form expression forP(X) that allows
us to solve the equationP(X) =ξeasily forX. The trick we need comes from recog-
nizing that if we square eqn. (3.8.13), we obtain a probability distribution for which a
simple closed form does exist. Note that squaring the cumulative probability requires
introduction of another variable,Y, yielding a two-dimensional Gaussian cumulative
probability


P(X,Y) =

(


1


2 πσ^2

)∫X


−∞

∫Y


−∞

dxdye−(x

(^2) +y (^2) )/ 2 σ 2


. (3.8.14)


The integral in eqn. (3.8.14) can be carried out analytically by introducing polar
coordinates:


x=rcosφ, y=rsinφ

X=Rcos Φ, Y=Rsin Φ. (3.8.15)

Using this transformation, we obtain the cumulative probability ofRand Φ as


P(R,Φ) =


1


2 π

∫Φ


0


1


σ^2

∫R


0

dr re−r

(^2) / 2 σ 2


. (3.8.16)


These are now elementary integrals, which can be performed to yield


P(R,Φ) =


(


Φ


2 π

)(


1 −e−R

(^2) / 2 σ 2 )


. (3.8.17)


Note that eqn. (3.8.17) is in the form of a product of two independent probabilities.
One is a uniform probability thatφ≤Φ and the other is the nonuniform radial
probability thatr≤R. We may, therefore, set each of these equal to two different
random numbers,ξ 1 andξ 2 , drawn from [0,1]:


Φ
2 π

=ξ 1

1 −e−R

(^2) / 2 σ 2
=ξ 2. (3.8.18)
Introducingξ 2 ′ = 1−ξ 2 (which is also a random number uniformly distributed on
[0,1]) and solving forRand Φ yields
Φ = 2πξ 1
R=σ



−2 lnξ′ 2. (3.8.19)

Therefore, the values ofXandYare

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