Subject: Gamess problems!

From: "Rodrigo Sal" <[email-masked]>
Date: Thu, 02 Jul 1998 05:57:31 PDT

Hi CCL users !

    Im using Gamess for the fist time and as it was expected, I
have a lot of problems. But the most important is: How can I fix 
dihedrals in this software ??? 
    Let me show what I've been doing.

    1-In z-matrix the 4 dihedrals I want to fix  are the in degrees,
instead of variables.
      
     x
     y 1r1
     z 2r2 1a1
     w 3r3 2a2 1 180.00 (I want all of them with 180 degrees)

    And this same way for the others.
   
    2- I created a comand line STATPT FREEZE(3)=  3,4,3,2,1 Here, I 
suppose FREEZE (3-> I dont know what it means).=3, means Im fixing 
dihedrals  and the four following numbers are the atoms I suppose
to be fixing.

   But after the calculation is done, the dihedrals are 1,1,2 and 5
degrees different from what I set. IS Gamess unable to fix some 
geometries or am I doing somethig wrong ? When I submit this job 
without these changes the dihedrals are completly different from 
each other and 180.
    
   Thanks your attention.
  
                  Rodrigo Correa

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