[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

-- 
This email was Anti Virus checked by  Security Gateway.


More information about the gromacs.org_gmx-users mailing list