AMBER Archive (2005)

Subject: AMBER: error in pbsa calculation

From: mingche Pan (panmingche_at_yahoo.com)
Date: Tue Apr 26 2005 - 16:15:13 CDT

Hi!

When I tried to do MM_PBSA calculation. There was an error shown in the pbsa procedure. It says.

---------------------------------------------

...

 ======== Setting up Grid Parameters ========
 Using bounding box for grid setup
 Bounding Box Center: 59.309 39.381 40.932
 Xmin, Xmax, Xmax-Xmin: 55.046 63.571 8.525
 Ymin, Ymax, Ymax-Ymin: 30.317 48.445 18.128
 Zmin, Zmax, Zmax-Zmin: 35.466 46.397 10.931
   beginning box center at level 1 59.309 39.381 40.932
   beginning box center at level 2 59.309 39.381 40.932
 Grid dimension at level 1 5 11 7
 Grid origin corrected at level 1 47.309 15.381 24.932
 Grid dimension at level 2 33 53 39
 Grid origin corrected at level 2 50.809 25.881 30.932
PB Bomb in setgrd(): focusing grid too large 2
reset fillratio to a larger number 2.000 

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what does that mean? and how can I fix it?

Thanks for any help!

Mingche Pan

 

		
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