BF_SINE

	This is part of the ves module
	It is only available if you configure PLUMED with ./configure –enable-modules=ves . Furthermore, this feature is still being developed so take care when using it and report any problems on the mailing list.

Fourier sine basis functions.

Use as basis functions Fourier sine series defined on a periodic interval. You need to provide the periodic interval \([a,b]\) on which the basis functions are to be used, and the order of the expansion \(N\) (i.e. the highest Fourier sine mode used). The total number of basis functions is \(N+1\) as the constant \(f_{0}(x)=1\) is also included. These basis functions should only be used for periodic CVs. They can be useful if the periodic function being expanded is an odd function, i.e. \(F(-x)=-F(x)\).

The Fourier sine basis functions are given by

\begin{align} f_{0}(x) &= 1 \\ f_{1}(x) &= sin(\frac{2\pi }{P} x) \\ f_{2}(x) &= sin(2 \cdot \frac{2\pi}{P} x) \\ f_{3}(x) &= sin(3 \cdot \frac{2\pi}{P} x) \\ & \vdots \\ f_{n}(x) &= sin(n \cdot \frac{2\pi}{P} x) \\ & \vdots \\ f_{N}(x) &= sin(N \cdot \frac{2\pi}{P} x) \\ \end{align}

where \(P=(b-a)\) is the periodicity of the interval. They are orthogonal over the interval \([a,b]\)

\[ \int_{a}^{b} dx \, f_{n}(x)\, f_{m}(x) = \begin{cases} 0 & n \neq m \\ (b-a) & n = m = 0 \\ (b-a)/2 & n = m \neq 0 \end{cases}. \]

Examples

Here we employ a Fourier sine expansion of order 10 over the periodic interval \(-\pi\) to \(+\pi\). This results in a total number of 11 basis functions. The label used to identify the basis function action can then be referenced later on in the input file.

Click on the labels of the actions for more information on what each action computes

bfS: BF_SINE 
MINIMUM
compulsory keyword 
The minimum of the interval on which the basis functions are defined. 
=-pi 
MAXIMUM
compulsory keyword 
The maximum of the interval on which the basis functions are defined. 
=+pi 
ORDER
compulsory keyword 
The order of the basis function expansion. 
=10 The BF_SINE action with label bfS

Examples

Glossary of keywords and components

Compulsory keywords

ORDER	The order of the basis function expansion.
MINIMUM	The minimum of the interval on which the basis functions are defined.
MAXIMUM	The maximum of the interval on which the basis functions are defined.

Options

DEBUG_INFO	( default=off ) Print out more detailed information about the basis set. Useful for debugging.
NUMERICAL_INTEGRALS	( default=off ) Calculate basis function integral for the uniform distribution numerically. Useful for debugging.