Wang Zhun wrote:
Hi,
I'm working on peptide folding with GMX3.2.1 now. When I carried out
g_clustsize, it says:
Group 1 ( Protein) has 211 elements
Group 2 ( Protein-H) has 167 elements
Group 3 ( C-alpha) has 22 elements
Group 4 ( Backbone) has 66 elements
Group 5 ( MainChain) has 89 elements
Group 6 (MainChain+Cb) has 108 elements
Group 7 ( MainChain+H) has 112 elements
Group 8 ( SideChain) has 99 elements
Group 9 ( SideChain-H) has 78 elements
Group 10 ( Prot-Masses) has 211 elements
Group 11 ( Non-Protein) has 20439 elements
Group 12 ( SOL) has 20439 elements
Group 13 ( Other) has 20439 elements
Select a group: 1
Selected 1: 'Protein'
Last frame 4000 time 20000.000
cmid: 1, cmax: 1, max_size: 211
Fatal error: Lo: 0.000000, Mid: 1.000000, Hi: 1.000000
What's the meaning of the last two lines?
there is only one cluster, which is logical since you have one molecule.
you probably want to use g_cluster
Thank you in advance!
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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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