Brief description of tools/files:
I have performed “gmx_clusterByFeature” (Welcome to gmx_clusterByFeatures’ documentation — gmx_clusterByFeatures 0.1.17 documentation), and follwed the Working Examples (PCA-based ligand clustering Clustering ligand conformations using cartesian PCA — gmx_clusterByFeatures 0.1.17 documentation). Than, I got the plots of feature-vs-feature. (like the feagure below)
My question is: How can I know what the meaning of feature1~6 in this work?
Link:
Contact person (name and email address):
How the work has been tested/reviewed:
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Download and Installation gmx_clusterByFeatures
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echo 13 14 | gmx covar -s input-files/input.tpr -f input-files/trajectory.xtc -n input-files/input.ndx (13 index group of receptor, 14 index group of ligand)
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echo 13 14 | gmx anaeig -s input-files/input.tpr -f input-files/trajectory.xtc -n input-files/input.ndx -proj -first 1 -last 20
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echo 0 14 13 | gmx_clusterByFeatures cluster -s input-files/input.tpr -f input-files/trajectory.xtc -n input-files/input.ndx
-feat proj.xvg -method kmeans -nfeature 20 -cmetric ssr-sst -ncluster 15
-fit2central -sort features -cpdb clustered-trajs/central.pdb
-fout clustered-trajs/cluster.xtc -plot pca_cluster.png\