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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