[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

This email was Anti Virus checked by  Security Gateway.

More information about the gromacs.org_gmx-users mailing list