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add auto-parameters for optimization/flexible sim by the given structure #61

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khavernathy opened this issue May 19, 2018 · 1 comment

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khavernathy commented May 19, 2018 •

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i.e. the crystal is the equilibrium bonding potential

useful to explore phononic effects when the structure is known otherwise to be rigid, e.g. MOF-5 etc

khavernathy added the enhancement label

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khavernathy commented Jul 5, 2018

done via 3affe77

verbatim bond/angle/dihedrals can be automated now.

rij and rjk for angles and similar parameters are still derived indirectly via UFF

khavernathy closed this as completed

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