AMBER Archive (2004)

Subject: AMBER: Why the charge is not an integer?

From: Annette Höglund (hoeglund_at_informatik.uni-tuebingen.de)
Date: Tue Dec 14 2004 - 01:39:11 CST

Dear Shuli and Ross,

I have also encountered the same problem and I guess I wonder more about
"why" the charge is non-integer of a system.
How can I find what is incorrectly charged?

/Annette

>>Here comes the problem ,the charge of my molecular is not an integer.
>>So when I try to add Cl- ions to neutralize the system,only 6 ions are
>>added.Thus the net charge is 0.9985.
>>
>>
>
>Note, you can manually add the number of ions you want by specifying an
>integer at the end of the add ions command.
>
>I.e.
>
>addions model Cl- 7
>
>Will add 7 chlorine ions instead of Abs(charge) chlorine ions.
>
>I hope this helps
>Ross
>
>
>
>

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