Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly

Problem with el. field calculation in $pcm group

Siarhei
kurhuzenkau@gmail.com

I run calculation with

$pcm solvnt=water ifield=2 $end

to calcualte electric field on a planar grid,
but I have no idea how to define grid correctly.

From manual "If IFIELD=2, the following data must be input:
AXYZ,BXYZ,CXYZ = each defines three components of the
vertices of the plane where the reaction
field is to be computed (in Angstroms)
A ===> higher left corner of the grid
B ===> lower left corner of the grid
C ===> higher right corner of the grid"

It is clear, that each of (AXYZ,BXYZ,CXYZ) must contain
three variables (x,y,z).
How can I input this data (AXYZ,BXYZ,CXYZ) correctly?
In what format?
Help me, please. Has anybody deal with it?

[ This message was edited on Thu Jul 15 '10 at 4:53pm by the author ]

[ Previous ] [ Next ] [ Index ]           Thu Jul 15 '10 4:53pm
[ Reply ] [ Edit ] [ Delete ]           This message read 975 times