[gmx-users] Partial charge distribution for metal ligating atoms

[raja]

Hi gmxions,
There are many references, say that Zn2+ partial charge should be
reduced to ~0.7 rather than the force field default value of 2. In line
with that there are many values published for distributed charge in its
surrounding ligand atoms in compensation for loss of positive charge of
Zn. Now I am having set of values to be distributed for my system's
active site residues, say for one SG-Cys, and two NE2-His atoms. My
question is that what will be net formal charge for these residues after
its specific atoms' charges are modified. In other words, for example,
after modifying default partial charge of SG-Cys from  -0.8844 to
-0.6944, Should I adjust its net formal charge to -1 or to 0? Then on
what basis I can adjust rest of the atoms’ partial charges.

Kindly reply me.

With thanks!
B.Nataraj
-- 
  raja
  raja_28 at fastmail.us

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