| GOFR block/namelist for G(r) parameters | ||
|---|---|---|
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A Radial Distribution Function (RDF) can be made for a particular point relative to another one, for instance
the O-O distances in water. You need to specify the reference point as well as the RDF point by giving the names
of points that are present in the EXTERNAL block. Care should be taken with the input. The names are read as strings, where blanks are used as separators, UNLESS the string is started/ended with quotes (either ' or "). The difference between the following two lines is a striking example: REFMOL 'ACETON 1' REFMOL ACETON 1 In the first case, the reference point is sought in molecule 1 only, while in the second case, all ACETON molecule are sought for occurence of REFNAM, since the name is only ACETON. Furthermore, REFNAM is sought according to the following format of ATNAM : a2,1x,a4,1x,a7,1x,i4 for ATOMNAME, LABEL, MOLECULENAME, MOLECULENUMBER. |
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| Parameter | Description | Default value |
| MRDF | Number of histograms for RDF, i.e. maximum distance is MRDF*DRDF | 100 |
| NRDF | Number of RDF's to be made. If not given, will be set depending on dimension of REFNAM | 0 |
| RDFMOL | Molecule name of RDF point, max. 12 characters long, MOLECULENAME and NUMBER | For instance, ACETON or "ACETON 1" |
| RDFNAM | Name of RDF point, max. 7 characters long, for ATOMNAME and LABEL | For instance, GROUP or "C 1" |
| REFMOL | Molecule name of reference point, max. 12 characters long, MOLECULENAME and NUMBER | For instance, ACETON or "ACETON 1" |
| REFNAM | Name of reference point, max. 7 characters long, for ATOMNAME and LABEL | For instance, GROUP or "C 1" |
| RHO | Number density (a.u.) of solvent to be used for G(r) ; if not given/known, solvent's mass/density are used (from the SOLVENT block). | 0.004955 (water) |