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0804 wip#29

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jiayeguo wants to merge 6 commits intomasterinspiremd/kinomodel:masterfrom 0804_wipinspiremd/kinomodel:0804_wipCopy head branch name to clipboard

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Commits on Mar 18, 2019

• Use 1m17 for the docking test and provides clean example for setting up multiple simulations.

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• Use 1m17 for the docking test and provides clean example for setting up multiple simulations.

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Commits on Mar 26, 2019

• Made chain identification and atom selection more robust.

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Commits on Aug 5, 2019

• enable locating the dcd file with flexible names

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• add numpy dependency

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• add pip dependency

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