CDFT constain charge for help

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Forum Regular

4:19:32 PM PDT - Thu, Apr 10th 2014

Hi Tfliu,

I think your suggestion is right. If this fails (for what ever reason) you can also set

  cdft 2 4 charge -1.0

Further note that if you want to change the total charge of you molecule to +1 then you will also need to add the following charge directive:

  charge +1

in addition to the

  cdft 1 1 charge 1.0

directive.

Huub