AMBER Archive (2008)

Subject: AMBER: how to ger resp charge for a residue?

From: WJ Ding (dingwanjian_at_gmail.com)
Date: Thu Oct 30 2008 - 23:20:05 CDT


Dear all,

 I am trying to create the library for a non-standard residue with tleap. I
have created atoms, residue, and unit, and set element, bond and zmatrix.
When I checked the unit, it always said

"ERROR: The unperturbed charge of the unit: 0.190640 is not integral.
 WARNING: The unperturbed charge of the unit: 0.190640 is not zero."
The charge for a residue should be integral, right? I calculated the resp
charge for the whole molecular with Gaussian. I know there must be
difference in resp charge bewteen the whole molecule and the residue. My
point is how to
solve this problem? How could I get resp charge for a residue (except
R.E.D.)?
Any help will be highly appreciated. Thanks in advance.

WJ

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