AMBER Archive (2004)

Subject: AMBER: pbsa error in mm_pbsa amber 8

From: Ben Cossins (bcc_at_soton.ac.uk)
Date: Thu Dec 09 2004 - 08:58:19 CST

Hey,
  I have been using mm_p-bsa from amber 8 to calculate binding energies of
ligand-receptor systems. I get an error from pbsa when it is calculating
ligand solvation energy for some ligands and not for others.
The message is:-

PB Warning in epsbnd(): No neighbor found for reentry boundary grid

I have applied all bug fixes.
I have had a look at the code giving this error but dont instantly see what
the error is for. I have seen that there has been a bug fix (bug fix4) a few
lines above this.

Can anyone offer me any advice.

Thanks

Ben 

-- 
Benjamin Cossins
Southampton University
J. W. Essex group.
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