ADL: charges

maria timoshik m.timoshik at yandex.ru
Sun Mar 27 00:20:54 PDT 2016


Hello 
I'll appreciate if physic-chemists suggest how to edit charges while preparing input file for Vina.
I should add Kolleman charges and compute Gasteiger's.
Also, please advise a textbook clearly describing the theory of various charged states for ligands (including abovementioned).

with regards, Maria 


More information about the autodock mailing list