because my residue in the protein is a non-normal amino acid ,so the AMBER can
not recognize it .I want to fit the charge . but I can not determine what
structure I use? Is I use the whole residue which have the normal COOH and NH2
or I use the structure which deleted OH and H(NH2) ? Can anyone give me
suggestion about how to calculate charge of it ?
Shanghai Institute of Materia Medica, C.A.S.