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February 22, 2017 06:24
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Simple MDAnalysis script to read in coordinates, modify them, and write them back out
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| from MDAnalysis import * | |
| filename_in ="fakefile_{}.gro".format("in") | |
| filename_out="fakefile_{}.gro".format("out") | |
| ref = Universe(filename) | |
| R = [[1, 0, 0], [0, 0, 1], [0, 1, 0]] | |
| ref.atoms.translate(-ref.atoms.center_of_mass()) | |
| ref.atoms.rotate(R) | |
| ref.atoms.write(filename_out) |
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