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mattwthompson / scattering

Functions for analyzing molecular simulations according to scattering experiments
MIT License
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Separating out inter- vs intra-molecular interactions #21

Open mattwthompson opened 4 years ago

mattwthompson commented 4 years ago

In complicated systems (basically anything but water) the correlations between bonded neighbors make things messy, often messier than we want. I forget how to do this in MDTraj but I believe some intelligent manipulation of the pairs array should be workable