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mattwthompson / scattering

Functions for analyzing molecular simulations according to scattering experiments
MIT License
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Manage memory issues with VHF. #30

Closed rmatsum836 closed 3 years ago

rmatsum836 commented 3 years ago

With larger systems we frequently run into memory issues with MDTraj. I'm not quite sure how to do this yet, but we should figure out a workaround.

rmatsum836 commented 3 years ago

A note for myself is to be more conscientious about the frequency frames are saved out to a trajectory. For the most part I have been printing out every 10 fs. I typically don't see VHF reported at this resolution so this may be a bit of overkill. Reducing the resolution should help with the memory issues a little.

rmatsum836 commented 3 years ago

Addressed in MDTraj PR: https://github.com/mdtraj/mdtraj/pull/1661