[gmx-users] minimisation and constraints

[Alan]

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<<
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