pos2rdf script

Message

ccccc · #1 Post by **ccccc** » Thu Feb 09, 2012 2:22 pm

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.

graeme · #2 Post by **graeme** » Thu Feb 09, 2012 4:56 pm

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.

ccccc · #3 Post by **ccccc** » Fri Feb 10, 2012 11:58 am

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...

graeme · #4 Post by **graeme** » Fri Feb 10, 2012 7:00 pm

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

ccccc · #5 Post by **ccccc** » Mon Feb 13, 2012 6:38 pm

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

graeme · #6 Post by **graeme** » Tue Feb 14, 2012 4:31 pm

plot column 2 against column 1