ADL: New Atom Type in Autodock Vina

Oleg Trott trott at scripps.edu
Wed Jun 17 10:23:03 PDT 2009


On Tue, Jun 16, 2009 at 7:29 AM, Malte
Kokoschka<malte.kokoschka at ruhr-uni-bochum.de> wrote:
> Dear all,
>
>
>
> I would like to add the new atom type Iridium to Vina.

Not presently possible.

>  Is this possible and
> does anyone have a suggestion for Iridium parameters?

The best you can do is replace it in the input PDBQT with the closest
analog that's accepted.

Best of luck,
Oleg
-- 
Oleg Trott, Ph.D. (Columbia University)

http://olegtrott.com


More information about the autodock mailing list