This utility compute radial distribution functions between specified atom pairs.
f77 -O3 -o rdf rdf.f tranal_base.f
The input into
rdf utility consists of a NAMELIST section
RDFIN and subsequent lines defining sites for RDF calculation.
The NAMELIST section
$RDFIN parameter=value(s), ... $END
contains the following parameters
FOUTRDF = <filename>
The name of the output file
NRDF = <int.value>
number of RDFs to compute.
RDFCUT = <value>
Cut-off distance for intermolecular RDF
NA = <int.value>
Resolution of intermolecular RDF (number of bins within the
RMI = <value> RMAX = <value>
Boundaries for intramolecular RDFs
NAI = <int.value>
Resolution of intramolecular RDF (number of bins within the
LCOMRDF1 = <.true.!.false.>
LCOMRDF2 = <.true.!.false.>
If .true., compute RDF for the center of mass of the first or/and second molecule, to which the site given in the list of RDFs belong to.
Then a number of lines follows defining the sites for RDFs. In this section all the lines beginning with ``#'' are considered as commentaries. The rules to specify RDFs are the same as in MDynaMix program.
NRDF) RDFs is specified by a single or by several pairs of
sites. If RDF is specified by a single pair of sites, two number defining
these sites are written in the input. If an RDF needs to be specified by
several pair of sites (in order to average them), it is written in the
&<num of pairs> <n1-1> <n2-1> <n1-2> <n2-2> ... (<num of pairs> times)
RDFs between sites
<n1-1> <n2-1> ... are averaged and counted as a
single RDF. For example, for water there exists 3 RDFs (
the list of sites may look like (assuming O as a first atom and hydrogens
as 2 and 3):
1 1 &2 1 2 1 2 &3 2 2 2 3 3 3