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Inquiry regarding chignolin_ca_coords.npy #34

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ricesiu opened this issue Apr 2, 2024 · 0 comments
Open

Inquiry regarding chignolin_ca_coords.npy #34

ricesiu opened this issue Apr 2, 2024 · 0 comments

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@ricesiu
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ricesiu commented Apr 2, 2024

Could you kindly provide clarification on the process used to generate the .npy file from the .xtc file? In the TorchMD tutorial, the chignolin_ca_coords.npy file is used as the input. Was this achieved by selectively filtering out all atoms except the C-alpha carbon?
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