[gmx-users] Re: g_cluster

maggin maggin.chen at gmail.com
Tue Jul 9 13:38:29 CEST 2013

hi, Justin

I read the paper Daura(1999) 
and other papers:
"Ensemble-based convergence analysis of biomolecular trajectories"(2006)
"Helix propensities of short peptide: Molecular dynamics versus
bioinformatics" (2003)
"Assessing equilibration and convergence in biomolecular simulation" (2002)

but it seems no clearly concrete answer how to operation to do convergence
analysis based on cluster analysis.

So, I still confused  a quantitative justification for the simulations'
convergence from g_cluster.

Thank you very much!


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