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.
--
Sincerely,
Bo Wang
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Received on Sat May 04 2013 - 21:30:02 PDT
