Dear all
I want to calculate coordination number of water around N+ group. I first calculated area of RDF to first minimum and it gave me a wrong coordination number( my RDF is correct) . Then I used this command gmx rdf -f file.xtc -s file.tpr -b -e -cn coord.xvg -n index.ndx -ref “group N” -sel “group OW”
But, the out put was not coordination number of water around N+( as photo uploaded here)
What is the correct way to calculate coordination number?
Thanks in advance
Mohammad Rezayani
Dear Wojciech Kopec
Hi,
Thank you very much for your reply.
I compared my RDF with a famous article results with a same system. I figured out my problem. Actually, the plot is true but I didn't know how I can extract results from the plot.
Thank you again for your reply
Mohammad
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