[gmx-users] radial distribution function
kordzadeh at aut.ac.ir
kordzadeh at aut.ac.ir
Sun Jul 1 20:05:08 CEST 2018
Hi all
I want to investigate adsorption drug on CNT,, the radius of CNT is 1 nm, RDF and distance of each drug around CNT were calculated, but I couldn't attach these picture in this email,
I saw, all drugs adsorbed on CNT surface at distance 1.5 nm, but I couldn't understand why the intense peak of RDF is less than 1 nm, I can't explain it, itense peak at 0.5 nm tells that drugs are in the internal space of CNT because radius of CNT is 1 nm and intense peak is less than 1nm,
is my explanation wrong?
please help me
what is the interpretation of first peak and second peak
Thanks
Regards
Azadeh
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