AMBER Archive (2002)

Subject: Re: SHAKE problem

From: Pratul Agarwal (pratulka_at_rocketmail.com)
Date: Wed Oct 09 2002 - 08:39:55 CDT

As the error message points out SHAKE failure
may be because of a bigger problem. Try and
minimize the system a little longer. What is the
final RMS for gradient you got during minimization?
I have a feeling that 5000 steps might not be enough
(specially if you have a big system).

I would definitely leave SHAKE on, many 3-point water
models (like TIP3P) require fixed lengths.

--- Rosalia Pascual <rosalia_at_edurne.iqs.es> wrote:
> Hi.
>
> I have a problem with SHAKE ( coordinate resetting cannot be ...)
> My system is a protein-ligand solvated with a cap of waters of 20 Å
> (total charge of the
> system is 6).

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