[gmx-users] Re: minimisation and constraints

[Alan]

Thanks Peyman and Justin,
So, bottom line, if doing any sort of minimisation (even cg), 'constraints =
none' is fine, right?

Alan

On Wed, Jul 2, 2008 at 7:44 PM, Alan <alanwilter at gmail.com> wrote:

> Dears,
> It's more than years that I don't use GMX on regular basis so my memory is
> leaking here.
>
> Is there a recommendation that once using conjugate or bfgs for
> minimisation then one have to set "constraints = all-bonds" in the mdp file?
> And if using steep then one have to set "constraints = none"?
>
> I just don't remember where I saw something like this. Any comment here
> would be very appreciate.
>
> Many thanks in advance,
>
> Alan
>
> --
> Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
> Department of Biochemistry, University of Cambridge.
> 80 Tennis Court Road, Cambridge CB2 1GA, UK.
> >>http://www.bio.cam.ac.uk/~awd28<<
>



-- 
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>http://www.bio.cam.ac.uk/~awd28<<
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