On Thu, 5 Jan 2017 11:52:34 +0100
Azade Yazdan Yar <azade.yazdanyar.gmail.com> wrote:
> The molecule should be charge neutral and I am using ‘-c bcc –nc 0’
> flags. However, the sum of the charges in the output.mol2 generated
> by antechamber is not 0.0.
>
> [...]
>
> My question is whether or not this net charge is small enough so I
> can work with it or is there is another trick which I can use?
This question comes up here from time to time e.g. I have answered this
once here
http://archive.ambermd.org/all/80369.html
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Received on Thu Jan 05 2017 - 03:30:02 PST
