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Re^2: Problem with el. field calculation in $pcm group

Siarhei
kurhuzenkau@gmail.com


On Fri Jul 16 '10 12:18pm, Alex Granovsky wrote
-----------------------------------------------
>Hi,

>AXYZ,BXYZ, and CXYZ are arrays, so you have to input them as arrays, e.g.:

>

 $pcm 
     solvnt=water 
     ifield=2 
     axyz(1)=1.0,2.0,3.0
     bxyz(1)=2.0,2.0,3.0
     cxyz(1)=2.0,4.0,-1.0
 $end

>regards,
>Alex Granovsky

>On Thu Jul 15 '10 4:53pm, Siarhei wrote
>---------------------------------------
>>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?

I'm sory to bother you once again, but when I've inputed this
variables as arrays no information about electric field
is printed in output.
Could you give an example that works? I've spend a lot
of time trying to get a result.


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