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Molecular dynamics by NMR data analysis

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Commit [r28110] Maximize Restore History

Added the Gromacs PCA results for the distribution.pdb file.

This includes a script used to execute all parts of Gromacs and all output files.

Authored by: bugman 2015-11-25

Browse code at this revision

Parent: [r28109]

Child: [r28111]

added	/trunk/test_suite/shared_data/structures/pca/gromacs
added	/trunk/test_suite/shared_data/structures/pca/gromacs/average.pdb
added	/trunk/test_suite/shared_data/structures/pca/gromacs/covar.eps
added	/trunk/test_suite/shared_data/structures/pca/gromacs/covar.log
added	/trunk/test_suite/shared_data/structures/pca/gromacs/covar.m2p
added	/trunk/test_suite/shared_data/structures/pca/gromacs/covar.xpm
added	/trunk/test_suite/shared_data/structures/pca/gromacs/eigenval.xvg
added	/trunk/test_suite/shared_data/structures/pca/gromacs/eigenvec.trr
added	/trunk/test_suite/shared_data/structures/pca/gromacs/exec.sh
added	/trunk/test_suite/shared_data/structures/pca/gromacs/fws-ev1.pdb
added	/trunk/test_suite/shared_data/structures/pca/gromacs/proj-1-2.xvg
added	/trunk/test_suite/shared_data/structures/pca/gromacs/proj-2-3.xvg
added	/trunk/test_suite/shared_data/structures/pca/gromacs/proj-3-4.xvg

/trunk/test_suite/shared_data/structures/pca/gromacs

Directory.

/trunk/test_suite/shared_data/structures/pca/gromacs/average.pdb Diff Switch to side-by-side view

/trunk/test_suite/shared_data/structures/pca/gromacs/covar.eps Diff Switch to side-by-side view

/trunk/test_suite/shared_data/structures/pca/gromacs/covar.log Diff Switch to side-by-side view

/trunk/test_suite/shared_data/structures/pca/gromacs/covar.m2p Diff Switch to side-by-side view

/trunk/test_suite/shared_data/structures/pca/gromacs/covar.xpm

Binary file was added.

/trunk/test_suite/shared_data/structures/pca/gromacs/eigenval.xvg Diff Switch to side-by-side view

/trunk/test_suite/shared_data/structures/pca/gromacs/eigenvec.trr

Binary file was added.

/trunk/test_suite/shared_data/structures/pca/gromacs/exec.sh Diff Switch to side-by-side view

/trunk/test_suite/shared_data/structures/pca/gromacs/fws-ev1.pdb Diff Switch to side-by-side view

/trunk/test_suite/shared_data/structures/pca/gromacs/proj-1-2.xvg Diff Switch to side-by-side view

/trunk/test_suite/shared_data/structures/pca/gromacs/proj-2-3.xvg Diff Switch to side-by-side view

/trunk/test_suite/shared_data/structures/pca/gromacs/proj-3-4.xvg Diff Switch to side-by-side view