[gmx-users] (no subject)
erik.marklund at chem.ox.ac.uk
Wed Sep 24 10:27:29 CEST 2014
Average structures are typically unphysical and rarely meaningful. Consider for instance the average structure of a spinning methyl group. Representative structures can be produced by clustering the frames in a trajectory and selecting the cluster centroids. See g_cluster.
Erik Marklund, PhD
Postdoctoral Research Associate
Department of Chemistry
Physical & Theoretical Chemistry Laboratory
University of Oxford
South Parks Road
On 24 Sep 2014, at 08:38, Mahboobeh Eslami <mahboobeh.eslami at yahoo.com> wrote:
> Hi GMX users
> what command should I use to obtain the average structure in pdb format for two nanosecond of the end of simulation.Thank you sincerely for your help
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