TD_CHI
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.

Chi distribution (static).

Employ a target distribution given by a chi distribution that is defined as

\[ p(s) = \frac {2^{1-\frac{k}{2}}} {\sigma \, \Gamma\left(\frac{k}{2}\right) } \, \left(\frac{s-a}{\sigma}\right)^{k-1} \, \exp\left(- \frac{1}{2} \left(\frac{s-a}{\sigma}\right)^2\right), \]

where \(a\) is the minimum of the distribution that is defined on the interval \([a,\infty)\), the parameter \(k\) (given as a positive integer larger than 1) determines how far the peak of the distribution is from the minimum (known as the "degrees of freedom"), and the parameter \(\sigma>0\) determines the broadness of the distribution.

The minimum \(a\) is given using the MINIMUM keyword, the parameter \(k\) is given using the KAPPA keyword, and the parameter \(\sigma\) is given using the SIGMA keyword.

This target distribution action is only defined for one dimension, for multiple dimensions it should be used in combination with the TD_PRODUCT_DISTRIBUTION action.

Examples

Chi distribution with \(a=10.0\), \(\sigma=2.0\), and \(k=2\)

Click on the labels of the actions for more information on what each action computes
tested on master
td: TD_CHI 
MINIMUM
compulsory keyword The minimum of the chi distribution.
=10.0
SIGMA
compulsory keyword The sigma parameter of the chi distribution given as a positive number.
=2.0
KAPPA
compulsory keyword The k parameter of the chi distribution given as positive integer larger than 1.
=2

The Chi distribution is only defined for one dimension so for multiple dimensions we have to use it in combination with the TD_PRODUCT_DISTRIBUTION action as shown in the following example where we have a uniform distribution for argument 1 and a Chi distribution for argument 1

Click on the labels of the actions for more information on what each action computes
tested on master
td_uni: TD_UNIFORM 
td_chi: TD_CHI 
MINIMUM
compulsory keyword The minimum of the chi distribution.
=-10.0
SIGMA
compulsory keyword The sigma parameter of the chi distribution given as a positive number.
=2.0
KAPPA
compulsory keyword The k parameter of the chi distribution given as positive integer larger than 1.
=2 td_pd: TD_PRODUCT_DISTRIBUTION
DISTRIBUTIONS
compulsory keyword Labels of the one-dimensional target distribution actions for each argument to be used in the product distribution.
=td_uni,td_chi
Glossary of keywords and components
Compulsory keywords
MINIMUM The minimum of the chi distribution.
SIGMA The sigma parameter of the chi distribution given as a positive number.
KAPPA The k parameter of the chi distribution given as positive integer larger than 1.
Options
SHIFT_TO_ZERO ( default=off ) Shift the minimum value of the target distribution to zero. This can for example be used to avoid negative values in the target distribution. If this option is active the distribution will be automatically normalized.
NORMALIZE

( default=off ) Renormalized the target distribution over the intervals on which it is defined to make sure that it is properly normalized to 1. In most cases this should not be needed as the target distributions should be normalized. The code will issue a warning (but still run) if this is needed for some reason.

WELLTEMPERED_FACTOR Broaden the target distribution such that it is taken as [p(s)]^(1/gamma) where gamma is the well tempered factor given here. If this option is active the distribution will be automatically normalized.