[gmx-users] Regarding calculation of coordination number

Dilip H N cy16f01.dilip at nitk.edu.in
Tue Jul 18 18:13:21 CEST 2017

i have calculated the radial distribution function through the commands as:-
gmx rdf -f ab.ttr -s ab.tpr -n ab.ndx -o rdf_ab.xvg -ref x -sel y -cn

1] my doubt is tht whether -cn option is calculating the co-ordination
number ie., running coordination number [N(r)] or just the coordination
number [CN]..??
Because when i compare the 1st minima of rdf value to the corresponding
coordination number tht i have got by -cn flag is not matching.. i am
getting very less coordination number even with the corresponding
second/third minima value of rdf also..
can anybody help........??
2] And if want to calculate coordination number by the formula, how can i
do tht.?? should i manually integrate and calculate the values till 1st
minima or do i need to write a small code for tht.?? how could i solve this
With Best Regards,

Ph.D Student

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