AMBER Archive (2003)

Subject: Re: 10-12 H-bond terms

From: David A. Case (case_at_scripps.edu)
Date: Mon May 12 2003 - 16:58:52 CDT

On Mon, May 12, 2003, Ioana Cozmuta wrote:

> > > Warning: Encounter 10-12 H-bond term

Note that there are not really any 10-12 bond terms, in all probability.
Amber uses this notation for atom pairs with no nonbonded interactions
(of any sort, 10-12 or 6-12).

>
> Ewald PARAMETER RANGE CHECKING:
> parameter skinnb+cutoffnb: (nonbond list cut) has value 0.10500E+02
> This is outside the legal range
> Lower limit: 0.00000E+00
> Upper limit: 0.89703E+01
> Check ew_legal.h

You might be able to get away with reducing your skinnb to a small value.
Otherwise, you need to make a bigger system...Amber is not set up to handle
very small unit cells (of the order of the cutoff).

..good luck..dac 

-- 

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