GOFR

NAME
GOFR - Compute solvent and/or solute pair correlation function $g(r)$ and structure factors $S(k)$.

SYNOPSIS

GOFR
    ...
    ...
END

DESCRIPTION
The command GOFR opens an environment which includes a series of subcommands to define the parameters used in the calculation of the radial distribution functions.

average favg
Average the $g \left ( r \right)$'s over length favg given in units of femtoseconds.

compute fcomp
Compute the $g \left ( r \right)$'s with a frequency of fcomp femtoseconds.

cutoff fcut
Cut the calculation of the $g \left ( r \right)$'s at distance equal to fcut Å.

delta delrg
Set the bin size of the $g \left ( r \right)$'s to delrg Å.

intra
Include intramolecular contacts in solvent-solvent $g(r)$'s.

print fconf OPEN filename
$g \left ( r \right)$'s are printed to the file filename every fconf fs.

use_neighbor
Use the neighbor list to compute the $g \left ( r \right)$'s.

Radial distribution function can be computed on the fly.

EXAMPLES

GOFR
   print 1000.0 OPEN test.gofr
   use_neighbor
   average 1000.0
   compute 10.0
   cutoff  12.0
   delta    0.02
END

WARNINGS
When the the subcommand use_neighbor is used cutoff cannot exceed the neighbor lists cutoffs.