CHARMM charge parameterization question!!
Dear CCLs:
I have an abnormal residue in the simulating protein.
I want ask you how to calculation this residue charge for further
simulation(CHARMM 19 FF).
I use the G98 to calculate the ESP charge, the N terminus and C terminus block
with CH3CO and NHCH3 to mimic the protein chain environment. But I found when I
remove the block group, the total charge of this abnormal residue is not zero.
How can I do ?
any reference, articles and suggestion will be helpful?
Thanks!!!
Best regards!
bxiong "-at-" mail.shcnc.ac.cn
Xiong Bin
Shanghai Institute of Materia Medica, C.A.S.
phone:021-64311833-222(office)