AMBER Archive (2002)

Subject: Re: Energy decomposition with ANAL (fwd)

From: David A. Case (case_at_scripps.edu)
Date: Wed Dec 04 2002 - 10:31:52 CST

On Tue, Dec 03, 2002, Numan Oezguen <numan_at_bohr.utmb.edu> wrote:

>
> Here is my anal.in:
> =================================================================
> Magnesium interactions
> 1 0 0 0 70 1
> 2 62.6413970 79.2115252 58.4662127 0
> 1 0 2 1 9999 1
> 999.0 2.0 1.2 1.0
> 1 -1.0E40 -1.0E40 -1.0E40 -1.0E40 -1.0E40 -1.0E40 -1.0E40 -1.0E40 -1.0E40
> ENERGY
> GROUP

Try leaving out the GROUP card above; it's not a part of the "group" input;

> Mg
> RES 299
> END
> Protein
> RES 1 298
> END
> END
> STOP

..hope this helps...dac 

-- 

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