[gmx-users] Atom type of the carbon atom in S=C- for Gromacs force filed?
zgliu at iris3.simm.ac.cn
Tue May 24 17:31:46 CEST 2005
Dundee generates atom type of "CB" for the carbon atom of such form S=C-N.
However, this carbon atom is not located in any aromatic cycle. I doubt the type should be "C" instead of "CB".
Any suggestion is welcome.
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡zgliu at iris3.simm.ac.cn
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