AMBER Archive (2008)

Subject: AMBER: IGB=10 in Amber10

From: In Hee Park (ipark_at_chemistry.ohio-state.edu)
Date: Tue Aug 19 2008 - 13:55:05 CDT

I'm using Ameber10's PB with igb=10, and the calculation was
terminated because of the following error:

 SA Bomb in circle(): Stored surface points over limit 3770862

However, there is no problem at all if I used Amber9's PB (igb=10)
with the same input files (sander input, prmtop, crd files), but the
following two lines.
  ivcap = 0, cutcap = -1,
  xcap = 0, ycap = 0, zcap = 0

For Amber10's PB testing, I also tried to exclude those cap options in
in the input file, but still getting same error as above.

I can just use Amber9's PB for the calculation though, I would like to
use the Amber10's PB for both pure implicit PB and
hybrid(implicit-explicit) PB with IVCAP options.

FYI, I'm attaching the testing examples for both amber9 and amber10.
Thanks for your help-

_____________
In-Hee Park



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