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 <[EMAIL PROTECTED]> 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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