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markovmodel / pyemma_tutorials

How to analyze molecular dynamics data with PyEMMA
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Corrections #109

Closed cwehmeyer closed 6 years ago

marscher commented 6 years ago

I would suggest using xtc format for pentapeptide again to save resources (traffic). The dcd files are aligned, right?

marscher commented 6 years ago

LGTM

cwehmeyer commented 6 years ago

I would suggest using xtc format for pentapeptide again to save resources (traffic). The dcd files are aligned, right?

The dcd files are, the xtc files are not. If we exchange everything that requires alignment, like the backbone atom positions in 00, we can switch back.

thempel commented 6 years ago

Do we need both, aligned and non-aligned?