[AMBER] Atom type for middle nitrogen in dycyanamide?

From: Mohd Farid Ismail <mohd.farid.ismail.yandex.com>
Date: Thu, 01 Dec 2016 16:59:47 +0800



   I want to simulate an anion dycyanamide (NC-N-CN). Antechamber assigned the
   terminal N's as 'n1', and the C's as 'c1' and 'cg'. I can understand the C's
   should be 'cg', but the inner N is assigned as 'ne'. The inner N formally
   carries a negative charge, and should be sp3-hybridized. Should I accept
   this 'ne' description, or is there a better description of this nitrogen



   Mohd Farid Ismail


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Received on Thu Dec 01 2016 - 01:30:02 PST
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