Gyration radius and end-to-end distance: Rg.f

This utility compute distribution of the gyration radius (Rg), and of the distance between two specified atoms in molecule (Ree) of the specified type. Also computed are average values of the gyration radius, root mean square of the distance, and their variances.

The input into Rg utility consists of a NAMELIST section RGLIST:

 $RGLIST
 parameter=value(s),
 ...
 $END

with following parameters:

• ITYP = <int.value> Type of the molecule for which computations of Rg and Ree are to be done

• RMAX = <value>

  Maximum distance to compute distribution of Rg and Ree

• NA = <int.value>

  Resolution to compute distributions of Rg and Ree (number of bins within the interval [0,RMAX]

• IS1 = <int.value> IS2 = <int.value>

  Define site numbers (within the molecule) to compute distance and its distribution

• FILOUT = 'file_name'

  Name of the output file with computed data