| 3:46:52 PM PDT - Thu, Jun 9th 2011 |
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couterion problem
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Dearall
I have a problem in the system setup, namely in the "prepare" section.
The structure of my protein, in the pdb format includes some Mg atoms I would like to keep. When I load the pdb (source command) the program does not like the Mg position and then displaces them from the active site using the "add counterion module". I tried changing the grid (mgrid) and the minimum distance (rgrid) but the effects were not good. I also tried to rescale the charge of the ion (counter -0.00001) as to avoid replacement.
Is there a way to avoid altogether this automatic displacement of crystallographic ions? I just want to keep my ions in the position they are, without adding any more, as the system is already neutral.
I thank you in advance for the help and support.
My best regards.
Marco Stenta
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