AMBER Archive (2008)

Subject: Re: AMBER: hold atoms fixed

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Mon Jun 30 2008 - 08:02:19 CDT

we need to see the rest of your mdin file to know why the constraints
did not work- perhaps you didn't turn on that option?
also look in the mdout file and make sure it reads this section and
gives you some info saying it will use it.

On Mon, Jun 30, 2008 at 8:51 AM, Boutheina Kerkeni <b.kerkeni_at_ucl.ac.uk> wrote:
> Hi Amber users
>
> I have performed a minimization on a system composed of two parts and my
> point was to held fixed part2 by using the group utility/
> Hold part2 fixed
> 500.0
> RES 797 9436
> END
> END
>
> But after minimization, when I visualised the correspondin pdb i find that
> all atoms in part2 has moved as well.
> Is there a more specific way to freeze residues? atoms with Amber?
> Thanks very much in advance for any help
> Regards
> Boutheina
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