AMBER Archive (2003)

Subject: Re: minimizaiton in vacuum

From: tang kwa (nongtangkwa_at_yahoo.com)
Date: Tue May 06 2003 - 07:17:03 CDT

Hi,
Thank you very for your help. I am using Amber
version6. That means Version7 could use igb=0 to get a
"vacuum" minimization.
my best,
TK

--- "David A. Case" <case_at_scripps.edu> wrote:
> 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
>
> --
>
>
==================================================================
> David A. Case | e-mail:
> case_at_scripps.edu
> Dept. of Molecular Biology, TPC15 | fax:
> +1-858-784-8896
> The Scripps Research Institute | phone:
> +1-858-784-9768
> 10550 N. Torrey Pines Rd. | home page:
>
> La Jolla CA 92037 USA |
> http://www.scripps.edu/case
>
==================================================================
>

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