On Thu, Sep 30, 2010, Kirsten Heitmann wrote:
>
> What do you describe is what I have done. In a first step I have removed
> the charges on the specified atoms than use softcore. This was done
> without any problems and then I want to add the charges to the specific
> atoms, and then the problem occurs.
I guessing that we will need to see the input files; try to see if there is
anything different between the charge removal, (which went OK) and the charge
adding step. These two steps should be mirrors of each other, using the same
parameters, and so on.
....dac
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Received on Fri Oct 01 2010 - 05:00:10 PDT
