Kirtana,
I think your reading is correct. Which release are you using?
All the best,
Ray
On Mon, Sep 12, 2011 at 8:56 AM, kirtana S <skirtana4.gmail.com> wrote:
> I am using pbsa to calculate solvent accessible surface area ,
>
> &cntrl
> imin =5,
> igb=10,
> gbsa=2,
> surften=1,
>
> &pb
> epsout=80,
> &end
>
> It sends me an error as
> PB Bomb in pb_aaradii(): no radius assigned for atom 681 1fe
>
> I have a iron atom in my input file,in the manual it says if I set radiopt=0
> this should use the radii from
> prmtop file for both PB calculation and for NP calculation. Here I get
>
> PB Bomb in pb_read(): use of radii other than vdw sigma for
> np solvation dispersion/cavity is not supported!
>
> How can I set up the radii and calculate the solvent accessible surface area
> if I use radiopt =1
>
> I appreciate your suggestion.
>
> Thanks
> Kirtana
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Received on Mon Sep 12 2011 - 09:30:03 PDT
