On Wed, May 16, 2012, Acoot Brett wrote:
>
> Will you please tell me how Amber calculates the total
> charge of a protein at pH 6.5? And how do we assign the ionization state of the
> residues, especially for HIS?
Amber doesn't do this. It's up to you to specify the protonation state of
amino acids, e.g. by choosing HID, HIE or HIP for your histidines.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 16 2012 - 15:30:04 PDT
