Hi,
I would ask you to set iop(6/50=1) and then add two extra lines at the
end of g09 input file.These two lines contains the name of the .esp file
corresponding to the initial and optimised structure. Each line should be
separated by one blank line.Then re-run the optimisation to generate the
esp file. And then follow the instructions given in following link
.............
http://sf.anu.edu.au/collaborations/amber_on_fujitsu/amber-12/tutorial/nonstandard-setup/index.html
Hope this will help
Regards
Tanmoy
On Mon, Oct 21, 2013 at 4:59 PM, Bajarang Kumbhar <kumbharbajarang.gmail.com
> wrote:
> Hi
>
> recently i worked out for the geoemtry opitimization using G09 using SO4-2
> group
> but it woun't produce the prepin and frcmod file using antechamber.
> %chk=SO4.chk
> #P HF/6-31g* Opt
> SOO4.pdb
>
> -2 1
> S -0.00011283 0.00009246 -0.00011064
> O 0.19932041 1.39283260 0.48010898
> O -1.31262771 -0.10314457 -0.69076867
> O 1.08864613 -0.35807868 -0.94726862
> O 0.02488683 -0.93179428 1.15814958
> --Link1--
> %chk=SO4-1.chk
> #P Opt HF/6-31G* SCF=Tight Geom=ALLCheck Guess=Read Pop=MK IOp(6/33=2,
> 6/41=10, 6/42=17)
>
> using command
> *antechamber -i SO4.log -fi gout -o SO4.prepi -fo prepin
> -c resp*
>
> Info: Bond types are assigned for valence state 1 with penalty of 1
>
> Info: the number of the ESP exceeds the MAXESP(20000),extend the size and
> reallocate the memory automatically
> Info: the number of the ESP exceeds the MAXESP(30000),extend the size and
> reallocate the memory automatically
> *it runs but doesn't produced the correct prepin file using antechamber*
>
> i want to optimize using G09 and calculate the RESP.
>
>
> Regards
>
>
>
> ---
> Dr. Kumbhar Bajarang Vasant
> M.Sc. Ph.D.
> Bioinformatics Group,
> Department of Biochemistry,
> Shivaji University Kolhapur- 416004
> (M.S.), India.
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>
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Received on Wed Oct 30 2013 - 06:30:04 PDT
