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