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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Received on Fri Apr 22 2005 - 14:53:00 PDT
