[gmx-users] energy minimization

Erik Lindahl lindahl at csb.stanford.edu
Tue Feb 3 20:37:01 CET 2004

On Feb 3, 2004, at 7:58 PM, Madhuri Agashe wrote:

> While doing energy minimization, what is the effect of specifying 
> nsteps?
> Does nsteps decide the number of steps for which minimization will run?

The maximum number of steps the minimizer will run, unless it converges 
to machine precision first.

"Steepest descent" should really only be used as a quick-and-dirty 
minimizer to get to a state where you can start the dynamics. If you 
are actually trying to find a local minimum of the structure it is much 
better to use "cg" (conjugate gradients) or "l-bfgs" (Low-memory 



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