AMBER Archive (2006)

Subject: AMBER: Simulation of crystal - problem with excluded atom list

From: Jennie Thomas (jenniet_at_uci.edu)
Date: Tue May 02 2006 - 12:07:20 CDT

Hello amber community,

I'm trying to simulate a solid crystal of NaNO3 using a force field that
I've previously used to simulate NaNO3 in aqueous solution. However,
when trying to do an energy minimization on the crystal I get the
following error:

 EXTRA POINTS: nnb too small!
 nnb,ntot = 3456 7776

It seems that my excluded atom list is correct. Can anyone tell me how
ntot is calculated? Does anyone have thoughts on why this is crashing?

Thanks in advance for your help.

Cheers,
Jennie Thomas
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