1 - number of atoms divided by size of the box. 2 - manually or via a script. I have a script set up within Sigma Plot that I use for mine, but can be done in any other spreadsheet and programming language too.
Catch ya, Dr. Dallas Warren Medicinal Chemistry and Drug Action Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3010 [email protected] +61 3 9903 9304 --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. From: [email protected] [mailto:[email protected]] On Behalf Of mohammad agha Sent: Sunday, 11 December 2011 11:15 PM To: [email protected] Subject: [gmx-users] coordinate number aroud the first shell Dear Prof. I want to obtain the coordinate number from the first shell around my cluster, I want to use from integration of the 4*pi*(number density)*area(g(r)r2dr) until the first minimum of the RDF, but I have some questions: Please help me 1- How do I obtain the number density for special rdf? by g_density? how? 2- After this, should I compute N (coordinate number) manually? Best Regards Sara
-- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
