next up previous contents index
Next: HBONDS Up: &PROPERTIES Previous: FORCE_FIELD   Contents   Index

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.


\begin{picture}(10,10)(20,1)
\put(0,0){\line(1,0){470}}
\end{picture}


next up previous contents index
Next: HBONDS Up: &PROPERTIES Previous: FORCE_FIELD   Contents   Index