Hello,
I am trying to figure out what the advantage would be to use the radii
optimized by Tan & Luo (in prep still?)?
Does anybody have a good explanation for this or a paper reference that I
could get? My system contains only standard amino acids, so there are no
GAFF/antechamber parameters in the mix.
Additionally, I am wondering about the options to use for those radii. Have
I understood it correctly, if I use these settings:
Radiopt=1, Npopt=2, pbrad=1.6,
And that to correctly use the Tan & Luo radii I need to set all three at the
same time?
I am assuming that the Npopt value equates to the ”inp” value in
PBSA/SANDER.
Best regards,
Jesper Sørensen
Dept. of Chem.
Aarhus University
Denmark
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Received on Wed Apr 13 2011 - 09:00:07 PDT
