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bio3d (version 2.3-3)

var.xyz: Pairwise Distance Variance in Cartesian Coordinates

Description

Calculate the variance of all pairwise distances in an ensemble of Cartesian coordinates.

Usage

var.xyz(xyz, weights=TRUE)
var.pdbs(pdbs, ...)

Arguments

xyz

an object of class "xyz" containing Cartesian coordinates in a matrix.

weights

logical, if TRUE weights are calculated based on the pairwise distance variance.

pdbs

a ‘pdbs’ object as object from function pdbaln.

arguments passed to associated functions.

Value

Returns the a matrix of the pairwise distance variance, formated as weights if ‘weights=TRUE’.

Details

This function calculates the variance of all pairwise distances in an ensemble of Cartesian coordinates. The primary use of this function is to calculate weights to scale the pair force constant for NMA.

References

Grant, B.J. et al. (2006) Bioinformatics 22, 2695--2696.

See Also

nma.pdbs