Re: [AMBER] ESP fitting centers exist, but the fitting values are missing

From: David A Case <>
Date: Mon, 15 Sep 2014 09:17:42 -0400

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.


AMBER mailing list
Received on Mon Sep 15 2014 - 06:30:03 PDT
Custom Search