[gmx-users] Lennrd-Jones potential in Gromos force field

kordzadeh at aut.ac.ir kordzadeh at aut.ac.ir
Thu Jun 14 08:44:51 CEST 2018

​Thank you Dr.Abraham for your answer 
I used different functional groups for functionalization CNT, I determined polarity with dipole moment that can be calculated using partial charges by VMD, 
my goal from these question is to find a way to separate type of interaction between drug and functionalized CNT (polar-polar or nonpolar-nonpolar)and show how polar-polar interaction differ for different functional group, now I calculated LJ-SR between f-CNT and drug, Do you think if I define functional group as a ''energy grp" I can calculate only interaction of polar groups?
Thanks in advance for your help

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