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t_UmbrellaWindow Struct Reference

Description

Data in the umbrella histograms.

Public Attributes

int nPull
 nr of pull groups in this pdo or pullf/x 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
 
realforceAv
 average force estimated from average displacement, fAv=dzAv*k More...
 
realaver
 average of histograms
 
realsigma
 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: