[gmx-users] minimisation and constraints

Alan alanwilter at gmail.com
Wed Jul 2 20:44:11 CEST 2008

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 Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
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