Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re^3: How to define the VDW radius of atoms in input file?

Alex Granovsky
gran@classic.chem.msu.su


Hi,

unfortunately, there are hundreds of keywords which are not
documented in manual at present, and this forum partially helps
address problems caused by incomplete documentation.

Regards,
Alex Granovsky

On Wed Jun 8 '11 3:18pm, Gilbert_Guo wrote
------------------------------------------
>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


[ Previous ] [ Next ] [ Index ]           Sun Jul 10 '11 12:21pm
[ Reply ] [ Edit ] [ Delete ]           This message read 930 times