AMBER Archive (2008)

Subject: AMBER: Atom types/parameters for chromene

Date: Wed Mar 05 2008 - 03:34:24 CST

Dear all

I am parameterising a chromene unit. Antechamber suggests the CM atom type for the non aromatic double bond, but I am not sure if this fits, epecially because the bond angle parameter is missing.

So my question - which atom types are the best to use for the non-aromatic sp2 carbons in chromene, styrene, enol ethers, or isolated double bonds, and where I can get the parameters?

Best regards,


Dr. Anna Katharina Schrey
Rungestr. 12
D-10179 Berlin


phone +49(0)30 275 601 92 mobile +49(0)174 18 65 323

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