AMBER Archive (2003)

Subject: Re: Ewald error

From: David A. Case (case_at_scripps.edu)
Date: Mon Jan 20 2003 - 11:31:49 CST

On Mon, Jan 20, 2003, Miguel de Federico wrote:

> I'm trying to run a simple minimization and I have got the next error
> message at the end of the out:
> ...
> Ewald PARAMETER RANGE CHECKING:
> parameter skinnb+cutoffnb: (nonbond list cut) has value 0.10000E+02
> This is outside the legal range
> Lower limit: 0.00000E+00 Upper limit: 0.98022E+01
> Check ew_legal.h
>

In fairly small systems, you sometimes need to reduce the skinnb value
to less than its default value of 2.0; try using 1.5 or 1.0.

..good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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