On Thu, Dec 30, 2004, Ilyas Yildirim wrote:
>
> Name Type Charge Element Pert.name Pert.type Delta.charge
> O2 O -0.6252 O N2 N* (a number)
> DH1 0.0000 ? H12 H (a number)
> DH2 0.0000 ? H22 H (a number)
You have to give atoms DH1 and DH2 at type, probably a dummy ("DU")
> FATAL: Atom .R< 15>.A<DH1 1> does not have a type.
> FATAL: Atom .R< 15>.A<DH2 2> does not have a type.
This error is caused by the lack of type above.
> As far as I understood, we need to first create input files for leap using
> antechamber.
You can't use antechamber with dummy atoms. You can get parameters for the
beginning and end states, then enter them by hand into the perturbation
calculation.
.....good luck....dac
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Received on Fri Dec 31 2004 - 04:53:00 PST
