RadiusGyration

Synopsis

This analyzer calculates the radiius of gyration of a specific species of molecules. If nSamplePerBlock !=0, it also optionally outputs block average values to a file during the simulation, outputting block averages of nSamplePerBlock values every interval*nSamplePerBlock time steps. Setting nSamplePerBlock == 0 disables computation and output of block averages.

Parameters

The parameter file format is:

RadiusGyration{ 
   interval           int
   outputFileName     string
   samplePerBlock     int
   speciesId          int
}

in which

interval	number of steps between data samples
outputFileName	name of output file
samplePerBlock	number of samples averaged in each block average
speciesId	integer index of molecular species

Output

If nSamplePerBlock != 0, a time sequence of block average values of these quantities will be output to a file {outputFileName}.dat during the simulation. At the end of the simulations, parameters are echoed to {outputFileName}.prma and a final average value with error estimates is output to {outputFileName}.ave.