AMBER Archive (2005)

Subject: RE: AMBER: antechamber for cyano group

From: Junmei Wang (jwang_at_encysive.com)
Date: Tue Apr 19 2005 - 11:28:59 CDT

        Hi,
        Which force field did you use? We have parameters for cyano in
gaff. You might first generate a mol2 or ac file to check the bond
connectivity.
         
        Best
         
        Junmei
         
         Hi,
         
        I have a cyano group in my ligand. Antechamber can not assign
the correct atom type (it gave DU) for atom N (cyano group) in prep file
and harmonic force constants and bond angle for C-C (triple bond) N in
frcmod file. It asks users to revise them. Any suggestions?
         
        Thanks a lot in advance.
         
         

        

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