AMBER Archive (2008)

Subject: AMBER: Negative ligand

From: Syed Tarique Moin (
Date: Sat Mar 15 2008 - 04:12:09 CDT

Dear all,
  I am trying to simulate a complex having peroxide anion (O-2)as a ligand and it is symmetrically present between the two copper +2 ions coordinated with histidines in the pdb file but after initial minimization, the peroxide anion is sligthly displaced from these two ions. I want to keep this anion as is it to know the behaviour of protein due this anionic ligand. I already calculated RESP charge of copper coordinated with histidine.
  Kindly suggest me

Never miss a thing. Make Yahoo your homepage.
The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to