[EMAIL PROTECTED] wrote:
hello all,
I am trying to get the best representative structure of a 40ns MD of a
receptor to use for free energy calculations.
I want to have an idea what is the best way to do that.
I am using g_cluster with the gromos method. Is there a way to estimate
the noise errors of the cluster analysis.
g_cluster will give you a representative structure for each cluster.
what do you mean with noise?
Thank you
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--
David.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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