I'm sorry - I meant to write "contributions from certain ligand atoms"
instead of "contributions from certain receptor atoms"
Holly
On Tue, Dec 16, 2014 at 5:49 PM, Hallel Freedman <hfreedma.ualberta.ca>
wrote:
> Dear AMBER support,
>
> I was wondering if any of you have any suggestions for me about how to go
> about performing an MMGB-SA or MMPB-SA calculation in which contributions
> from certain receptor atoms are excluded. In particular I am looking at
> the binding of nucleotide analogs and I believe that my results have a lot
> of error associated with the high charge in the triphosphate groups; thus
> I would like to exclude the atoms in these groups from my calculations.
>
> Thanks,
> Holly
>
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Received on Tue Dec 16 2014 - 17:00:03 PST
