Gromacs
2025-dev-20241003-bd59e46
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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 | |
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