Hi,
Thank you for the explanation. But Because there is an atom F in the
ligand, when I switch MS=1 to MS=0, mmpbsa cann't work correctly. The error
message is:
bad atom type: F
What should I do?
Thank you!
>
> If you switch MS=1 to MS=0, it should work. Energy decomposition does not
> work so far with a SAS calculation based on MS, but relies on another
> method approximating atomic surfaces starting from icosahedra.
> Best regards
>
> Holger
>
>>
>
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Received on Fri Jul 15 2005 - 08:53:01 PDT
