Write a geometry optimizer module

jlorieau / mollib

A simple python module for reading, writing, fetching and manipulating biomolecules

GNU General Public License v3.0

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Open jlorieau opened 8 years ago

jlorieau commented 8 years ago

jlorieau commented 8 years ago

Use the box to detect surface boxes, and calculate the residual volume (and density) of a box to figure out how good the packing is.