[gmx-users] minimisation and constraints

Justin A. Lemkul jalemkul at vt.edu
Wed Jul 2 21:12:01 CEST 2008

Alan 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"?

The opposite is true in older versions.  In the newest version (3.3.3), 
you can use constraints with CG and L-BFGS, as well as steepest descents.


> 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 <http://www.bio.cam.ac.uk/%7Eawd28><<
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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