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Re: How to define the VDW radius of atoms in input file?

Alex Granovsky
gran@classic.chem.msu.su


Hi,

It seems my initial answer was not correct. Sorry for that.

Actually, instead of

"radius(30)=2.3 $end to set vdw radius of element with atomic number 30 to 2.3 angstrom"

the answer should be

"radius(30)=2.3 $end to set vdw radius of atom number 30 to 2.3 angstrom"

Kind regards,
Alex Granovsky

On Wed Jun 8 '11 5:04am, Gilbert_Guo wrote
------------------------------------------
>Hi everybody.
>Recently, I' ve run firefly (PC-Gamess) successfully under parallel mode in my computer. However, when I calculate the chelpg charge of a cluster, it seems that I can't custom the radii of atoms in the cluster. I know the program does the calculation with Breneman, Wiberg radii automatically, and I wonder whether I can define the radii of atoms.
>I've asked Dr. Granovsky this question, he said I should use "$vdwrad radius(30)=2.3 $end" to set vdw radius of element with atomic number 30 to 2.3 angstrom, but firefly shows the error message in the log file:
>"***** ERROR READING INPUT GROUP $VDWRAD *****
>THE PROBELM IS WITH THIS CARD, BEFORE OR NEAR THE $ POINTER
>$VDWRAD RADIUS(30)=1.39 $END
> ????????????$
>LEGAL KEYWORDS FOR THIS GROUP ARE:
>RADIUS
>ERROR READING $VDWRAD GROUP!"

>Thanks.
>Haichao


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