[gmx-users] a residue move in extremely large scale in MD

Justin Lemkul jalemkul at vt.edu
Sun Aug 12 01:51:38 CEST 2012

On 8/11/12 7:49 PM, Acoot Brett wrote:
> Dear Justine,
> For aideal protein system (no local minima in the MD), regardless of what the
> seed number is, the system will converge to a same conformation, rihgt?

Not really - a single structure tells you nothing.  Individual simulations 
should sample conformational ensembles that are representative of their true 
behavior.  Only if you have evidence that individual simulations produce 
reasonably similar *distributions* of structures do you have reason to claim 
convergence.  Again, there is a lot that you have to show to prove you've converged.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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