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Re^2: How to define the VDW radius of atoms in input file?

Gilbert_Guo
ghcacj@gmail.com


Dear Dr. Granovsky,
The program works well according to your suggestion, thank you for the help.
BTW, why the keyword "VDWRAD" and the usage of "Radius" is not in manual?
Thanks
Haichao


On Wed Jun 8 '11 12:48pm, Alex Granovsky wrote
----------------------------------------------
>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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