The radii are from:
A. Bondi, J. Phys. Chem. 1964,68,441-451.
Regards,
Nadine
On 05/05/2013 06:05 AM, Wang Bo wrote:
> Hello,
>
> When I did the MMPBSA calculation, I tried to add the radius of halogen
> atom manually into $AMBERHOME/src/mm_pbsa/mm_pbsa_calceneent.pm and
> $AMBERHOME/src/sander/mdread.f.
> The values comes from what I searched in Amber list archives:
> "F" => 1.470 + 1.400,
> "Cl" => 1.750 + 1.400,
> "Br" => 1.850 + 1.400,
> "I" => 1.980 + 1.400,
>
> My question here is if I want to publish my data, do I have to cite where
> these radius come from. If so what I have to use as citations here?
>
> Thanks.
>
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Received on Sun May 05 2013 - 23:30:02 PDT
