Dear all,
When calculating the PB with pbsa, the error message is given in the
ligand outfile (pbsa_lig.1.out) as following:
======== Setting up Grid Parameters ========
Using bounding box for grid setup
Bounding Box Center: 31.164 48.892 40.586
Xmin, Xmax, Xmax-Xmin: 25.292 37.036 11.744
Ymin, Ymax, Ymax-Ymin: 42.157 55.627 13.470
Zmin, Zmax, Zmax-Zmin: 36.134 45.039 8.905
beginning box center at level 1 31.164 48.892 40.586
beginning box center at level 2 31.164 48.892 40.586
Grid dimension at level 1 7 9 5
Grid origin corrected at level 1 15.164 28.892 28.586
Grid dimension at level 2 39 43 35
Grid origin corrected at level 2 21.164 37.892 31.586
PB Bomb in setgrd(): focusing grid too large 2
reset fillratio to a larger number 2.000
I use the VMD to load the ligand, the first three structures of this
ligand are good. So I don't know how to deal with this problem.
Please give me some advices. Thanks a lot!
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Received on Mon Dec 05 2005 - 04:53:01 PST
