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 - 09:00:03 PDT
