[gmx-users] minimization -- bugzilla or general advice?

Mark Abraham Mark.Abraham at anu.edu.au
Wed Mar 26 23:52:04 CET 2008

David Mobley wrote:

> Also, I think your argument is backwards: steepest descents should
> work better (but slower) the smaller the step size, I think. If steps
> are too big it won't be able to move down the gradients accurately
> enough and risks not being able to find the minimum. The smaller the
> steps are the more accurately it should be able to find the minimum.

However should you find yourself on a very flat area of the PES, then 
the smaller the step size, the closer it will look to flat, and thus to 
have converged to a stationary point. "Flat" is of course relative to 
the step size....


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