Description

Data in the umbrella histograms.

Public Attributes
int	nPull
	nr of pull groups in this pullf/pullx file

double **	Histo
	nPull histograms

double **	cum
	nPull cumulative distribution functions

int	nBin
	nr of bins. identical to opt->bins

double *	k
	force constants for the nPull coords

double *	pos
	umbrella positions for the nPull coords

double *	z
	z=(-Fi/kT) for the nPull coords. These values are iteratively computed during wham

int *	N
	nr of data points in nPull histograms.

int *	Ntot
	also nr of data points. N and Ntot only differ if bHistEq==TRUE

double *	g
	g = 1 + 2*tau[int]/dt where tau is the integrated autocorrelation time. More...

double *	tau
	intetrated autocorrelation time (IACT)

double *	tausmooth
	smoothed IACT

double	dt
	timestep in the input data. Can be adapted with gmx wham option -dt

gmx_bool **	bContrib
	TRUE, if any data point of the histogram is within min and max, otherwise FALSE.

real **	ztime
	input data z(t) as a function of time. Required to compute ACTs

real *	forceAv
	average force estimated from average displacement, fAv=dzAv*k More...

real *	aver
	average of histograms

real *	sigma
	stddev of histograms

double *	bsWeight
	for bootstrapping complete histograms with continuous weights

Member Data Documentation

real* t_UmbrellaWindow::forceAv

average force estimated from average displacement, fAv=dzAv*k

Used for integration to guess the potential.

double* t_UmbrellaWindow::g

g = 1 + 2*tau[int]/dt where tau is the integrated autocorrelation time.

Compare, e.g. Ferrenberg/Swendsen, PRL 63:1195 (1989), Kumar et al, J Comp Chem 13, 1011-1021 (1992), eq. 28

The documentation for this struct was generated from the following file: