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How to define the VDW radius of atoms in input file?
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:
ERROR READING $VDWRAD GROUP!"
Wed Jun 8 '11 5:04am
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