My Community

Does anybody know about the usage of pos2rdf script? It is written in the web as "usage: pos2rdf.pl (POSCAR) (atom) (bin size)" but it does not work.

Or it will be good if somebody tell me that how can i calculate partial radial distribution function.

Thank you.

This looks like a script from our group. The place to post about these issues is http://theory.cm.utexas.edu/forum/

If you can say a little more about what is not working, we can fix it. My initial guess is that you may not have downloaded all of the vtstscripts: http://theory.cm.utexas.edu/vtsttools/scripts/
Download them all to a directory which is in your path, and then run the pos2rdf.pl script. If there is something wrong with the rdf produced, let us know about it.

Thank you for your help mr. graeme. It's now ok, when i downloaded all.

But now i have an other question with your consent. Can you tell me about the output of script.

For example it is written that;


RDF of atom 15 with bin size of 10.
Distance: Neighbors
----------------------------------------------------------------------
0.000 ( 9) : 1 2 7 8 12 13 14 16 17
10.000 ( 10) : 3 5 6 9 18 19 20 25 26 27
20.000 ( 7) : 4 10 11 21 22 23 24

What do these numbers mean?

Thank you for your help...

These are the number of atoms within bins of size 10 from atom 15. The neighboring atoms are listed.

Thank you for your answer but i mean that how can i draw a partial RDF from these outputs.

plot column 2 against column 1