[gmx-users] Energy minimizations with gmx3.2

Erik Lindahl lindahl at csb.stanford.edu
Mon May 17 16:04:58 CEST 2004

HI Marc,

If you haven't already, you might want to try "l-bfgs" as a minimizer, 
in combination with switch or shift interactions. (The reason for this 
is that bfgs builds an iterative approximation to the inverse hessian, 
and if you use cutoffs it changes between steps).

Still, 1000 kJ/mol sounds a bit high. How big is the system?



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