Dear Terry,
> 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!
Pay attention to the number of MEP points when using
IOp(6/33=2,6/41=10,6/42=17)
See resp 2.4
http://q4md-forcefieldtools.org/RED/resp/
The PyRED at R.E.D. Server Dev.
http://q4md-forcefieldtools.org/REDServer-Development proposes
different IoP for defining the number of MEP points:
See
http://q4md-forcefieldtools.org/REDServer-Development/Documentation/
http://q4md-forcefieldtools.org/REDServer-Development/Documentation/System.config
SURFMK_MEPCALC = Default
or
SURFMK_MEPCALC = IOp(6/33=2,6/41=10,6/42=17)
That being said you need to have a good reason to modify the default
algorithm...
regards, Francois
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Received on Wed Sep 17 2014 - 03:00:03 PDT
