AMBER Archive (2007)

Subject: AMBER: Help WARNING: The unperturbed charge of the unit

From: saccenti_at_cerm.unifi.it
Date: Mon Sep 24 2007 - 08:32:35 CDT

Dear All,
I'm getting the following

Checking Unit.
WARNING: There is a bond of 3.363639 angstroms between:
------- .R<CYG 87>.A<SG 8> and .R<CU 148>.A<CU 1>
ERROR: The unperturbed charge of the unit: -1.698000 is not integral.
WARNING: The unperturbed charge of the unit: -1.698000 is not zero.

 -- ignoring the error and warnings.

I'm aware that the total charge must be equal to zero
and also think that this must depend or on CGY or Cu or on both.

I browsed the amber archive and tried several suggestion, but I'm still
getting that error

Does somebody as some idea on how to fix this bug?
I attach the files I'm using

Many thanks
edo 

-- 
Dr Edoardo Saccenti
CERM Magnetic Resonance Center
University of Florence
Fiorgen Foundation
Via Luigi Sacconi n° 6
50019 Sesto Fiorentino
(FI) Italy
Tel: +39 055 4574281
  • application/octet-stream attachment: CUprep
  • application/octet-stream attachment: CYG_prep
  • application/octet-stream attachment: inpdb

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