Hello,
I am using MMPBSA to calculate the binding energy of my ligand
with a receptor. However, I come across this sort of error. I tried varying
the fillratio from 2 to 4 and the scale factor in run file from 0.5 to 2 but
I get the same error. How can I prevent this?
======== Setting up Grid Parameters ========
Using bounding box for grid setup
Bounding Box Center: 143.000 128.000 -138.000
Xmin, Xmax, Xmax-Xmin: -132.919 418.485 551.404
Ymin, Ymax, Ymax-Ymin: -46.086 301.592 347.678
Zmin, Zmax, Zmax-Zmin: -364.782 89.626 454.408
beginning box center at level 1 143.000 128.000 -138.000
beginning box center at level 2 143.000 128.000 -138.000
Grid dimension at level 1 173 111 143
Grid origin corrected at level 1 -553.000 -320.000 -714.000
Grid dimension at level 2 559 357 463
Grid origin corrected at level 2 -137.000 -51.000 -370.000
PB bomb in pb_setgrd(): Allocation aborted 0
0 0 5014 5014 0 5014
0 0 0 0 0 0
5014 0 0 5014 5014 5014
5014 5014 5014 5014 5014 5014
5014 0 0 0
Regards,
Soumya
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Received on Thu Oct 06 2011 - 03:30:02 PDT
