Thanks for your reply. Now the problem has been solved. I tried using the espgen instead of the esp.sh. Thanks anyway.
在2014-09-15 21:17:42,张冬冬<zhangdongdong13.mails.ucas.ac.cn>写道：
> On Mon, Sep 15, 2014, 张冬冬 wrote:
> >
> > I have encountered a problem in the RESP derivation process. I used
> > the G09 to calculate the electrostatic potential based on #P HF/6-31G*
> > Geom=check guess=read SCF=Tight Pop=MK IOp(6/33=2,6/41=10,6/42=17). Then
> > I got the out file successfully. However, when I used this file with
> > espgen command, an error showed up saying "Error: the ESP fitting
> > centers exist, but the fitting values are missing." Actually, the
> > fitting values obviously exit in the g09 out file, I think. I tried some
> > methods but the problem still got unresolved. Could you give me some
> > suggestions? Thanks!
>
> 1. What version of AmberTools are you using?
>
> 2. You should have received an additional message:
>
> It is recommened to generate esp file for resp fitting from the gesp file
> generated by adding keyword 'iop(6/50=1) in G09 input
>
> (I don't know if the lack of this message is related to which version you are
> using; the espgen program looks for the string " Gaussian 09" to identify
> Gaussian 09 outputs.)
>
> See if adding the extra iop flag helps. Many people also find the R.E.D.
> server helpful in running RESP calculations.
>
> ...dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Sep 16 2014 - 08:00:04 PDT
