On Thu, Sep 29, 2011, Victor Ma wrote:
> This is what I have in the pdb file:
> HETATM 2826 Mg Mg+ 2574 108.723 40.309 -33.966 1.00 96.56
> MG
>
> No matter how I changed the name of the ion. It just can't get through
> xleap. Thanks again.
Use the "list" and "desc" commands in leap to get the details of the naming
scheme in the libraries. Then modify your pdb file to match that. Note that
there is not really (yet?) "standard" Amber parameters for divalent ions,
since simple models often don't work very well. You should study the
literature to see if what you find in our libraries is likely to be
"good enough" for your particular application.
....dac
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Received on Fri Sep 30 2011 - 05:30:03 PDT
