[gmx-users] energy minimization
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
> 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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