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dcorrada / RICEDDARIO

All my scripting stuff
https://github.com/dcorrada/RICEDDARIO
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planarity restraints for aromatic rings #11

Open dcorrada opened 9 years ago

dcorrada commented 9 years ago

Prime fails while enforcing planarization of aromatic rings, the "--planarize" works only with MacroModel

dcorrada commented 9 years ago

Updates from the Schrodinger's help desk: " there is not much of an energy penalty for distorting aromatic rings by a few degrees. [...] We are hoping to add this feature to a future release. (referred to Schrodinger suite 2014)"