Thanks. Now I am tempted to use "CZ" type for C of carbon monoxide,
however I don't see any correspondence in parm99.dat for O of carbon
monoxide. I would need triply bonded oxygen. Otherwise I could
consider C=O, as it is written, for carbon monoxide, but it would be a
bad choice and, if so, which carbon type?
As I am going to use a modified Amber8, I am limited by the
availability in leaprc.ff99, but in AMBER10 leaprc.ff99SB I see the
same situation.
Before embarking in using inappropriate data, a suggestion would be
greatly appreciated.
francesco
On Wed, Feb 3, 2010 at 8:11 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> Atom type names do not appear in the pdb files. What you see
> there are called atom names. E.g. different atom names, like
> C1 and C2, can be the same type.
>
> Atom types are assigned in the residue definitions. The types
> used there need to be defined in parm.dat/frcmod files, and
> additionally need to be defined for leap by addAtomTypes.
>
> Bill
>
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Received on Thu Feb 04 2010 - 03:00:03 PST
