AMBER Archive (2005)

Subject: AMBER: PB Bomb in circle(): Stored surface points over limit

From: Nelson Fonseca (nfonseca_at_dq.ua.pt)
Date: Fri Apr 22 2005 - 07:56:57 CDT

Experience is what you get when you don't get what you
want.

                      -- Dan Stanford--

Dear List,

I have the following error message when I compute the
Solvation Energy of a molecule using the PB solver in
amner8:

PB Bomb in circle(): Stored surface points over limit

I have checked the fortran routines of pbsa,

      if ( msrf > nsaadot*natom ) then
          write(6,*) 'PB Bomb in circle(): Stored surface
points over limit', msrf
  

how can I resolve this problem?
The PBRAD I have used is 3.0 A. The calculation runs well
with PBRAD=2.5 A.

Any help will be helpfull

Nelson Fonseca
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