On Mon, Oct 27, 2008 at 4:56 AM, Catein Catherine wrote:
> Dear Sir/Madam,
>
> I am interested do MD stimulations for an inorganic compound. This
> inorganic compound bind with isocyanide, i.e. transition metal-C(triple
> bond)N-(tert-Bu).
>
> I defined the atom types for the transitional metal and the tert-Butane.
> However, I found atom type for C(triple bond)N cannot be defined.
How are you doing this parametrization? This sounds just like an 'sp'
carbon, no? This is available in gaff. Look for "c1" atom type here:
http://ambermd.org/antechamber/gaff.html#atomtype
HTH,
--
Gustavo Seabra
Postdoctoral Associate
Quantum Theory Project - University of Florida
Gainesville - Florida - USA
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Received on Wed Oct 29 2008 - 05:08:03 PDT
