Hi
If in the input file there is a Zn, and the
antechamber cannot recognize Zn so it gives the nan
for zn, what should we do then?
Best regards.
Fenghui Fan
--- linfu <linfu3200.mail.sioc.ac.cn> wrote:
> hi Fenghui Fan
> it seems that antechamber cannot recgonize the para.
> correctly.
> S1, you can try newly updated version of
> antechamber.
> S2, you can try to use mol2 file to generate the
> prepin.
> hope it can help
>
> Fu Lin
>
> ======= 2006-11-28 11:28:16 ÄúÔÚÀ´ÐÅÖÐдµÀ£º=======
>
> >Dear all,
> >
> >How can we avoid nan in the prepin file?
> >
> >If there is really nan in the prepin file, what
> kinds
> >of action should we take?
> >
> >If there is really nan in the prepin file, how does
> it
> >influence the frcmod file?
> >
> >I am looking forward to getting your reply.
> >
> >Best regards.
> >
> >Fenghui Fan
> >
> >
> >
> >
>
>____________________________________________________________________________________
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>
> ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡ÖÂ
> Àñ£¡
>
>
> ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡linfu
> ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡linfu3200.mail.sioc.ac.cn
> ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡2006-11-28
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Received on Wed Nov 29 2006 - 06:07:47 PST
