AMBER Archive (2003)

Subject: minimizaiton in vacuum

From: David A. Case (case_at_scripps.edu)
Date: Mon May 05 2003 - 11:01:16 CDT

On Mon, May 05, 2003, tang kwa wrote:
>
> I changed an input to igb = 0 :
> &cntrl
> imin = 1, maxcyc = 500, ntpr = 25,
> igb = 0, ntb = 0, cut = 10.0,
> &end
>
> The output shows that
>
> 1. RESOURCE USE:
>
>
> EWALD SPECIFIC INPUT:
>
> -------------------------------------------------
> NO EWALD INPUT FOUND: USING DEFAULTS
> -------------------------------------------------
> Largest sphere to fit in unit cell has radius = 0.000
>

What version of amber are you using? Sounds like maybe version 6? Then
you would not use igb=0 to get a "vacuum" minimization....

..dac 

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