File:Ex paramRDF.tgz: Difference between revisions

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The attached file refers to an example of 96 water molecules. You will find inside the following numbers:

Atoms Categ Types   LP    Increment                
 288    3     2  14.2058     0.05               

Lattice Vectors:
1 0 0
0 1 0
0 0 1

Species and number of atoms in each of them:
  O   H
 96, 192

  1,  96,  1,  96
  1,  96, 97, 288
 97, 288, 97, 288

In the case above, we have 288 atoms (96 water molecules).

Please notice that, even if the file is formatted, it is not necessary to format the file.

Types is the number of different atoms in my system (2: oxygen and hydrogen).

Categ is the number of different RDF I want to compute; in the case of H2O, the maximum number of categories I can compute is 3: RDF(Oxygen-Oxygen), RDF(Oxygen-Hydrogen) or RDF(Hydrogen-Hydrogen). You can specify a smaller number (for example, 1) and define which RDF you want (see below).

LP: lattice parameter; Increment: incremental step of search

In line 11, it's reported how many atoms of each species there are in the initial system (96 O and 192 H, in this case).

Finally, from line 13, the categories for the RDF are specified through the first and the last atom of the category. For example, line 13 refers to the atoms that specify the RDF(Oxygen-Oxygen): the first group (1,96) are all the oxygens, and the second group (1,96) are all oxygens, again. In line 14, the category for RDF(Oxygen-Hydrogen) is specified, and in line 15 the RDF(Hydrogen-Hydrogen).