Dear Shomesankar Bhunia,
A warning is not an error message...
What do you get _after_ this warning? there is nothing wrong with this
warning...
regards, Francois
> I want to generate RESP charge of raloxifene. I have generated a GAMESS
> input using the RED-tools for which i am getting a warning while running
> gamess. my inputs are mentioned below. i think the coordinates of my
> molecule are changed. Is that so? thanks in advance
[...]
> * * * WARNING * * *
> OLD KEYWORD COORD=CART SELECTED, AUTOMATICALLY CHANGED TO COORD=PRINAXIS.
> YOUR MOLECULE'S COORDINATES WILL BE CHANGED TO PRINCIPAL AXES BY
> A) TRANSLATION TO THE CENTER OF MASS, THEN
> B) ROTATION TO HAVE A DIAGONAL MOMENT OF INERTIA TENSOR.
>
> HOWEVER, NOTHING ELSE IN YOUR INPUT WILL BE ROTATED IN THE SAME WAY,
> SO IF YOU HAVE A $VEC, $VIB, $GRAD, $HESS, EFP PARTICLE COORDINATES,
> OR ANYTHING ELSE THAT DEPENDS ON THE INITIAL ORIENTATION, THAT DATA
> WILL NOT BE USED CORRECTLY IN THIS RUN.
>
> THE PURPOSE OF COORD=PRINAXIS IS TO BE USED ONCE, ONLY AT THE VERY
> BEGINNING OF A SERIES OF COMPUTATIONS, PERHAPS TO FIND THE SYMMETRY
> UNIQUE ATOMS FROM AN ARBITRARY INITIAL ORIENTATION.
>
> AFTER THE FIRST RUN, YOU SHOULD USE ONLY COORD=UNIQUE, TO ENSURE THAT
> THE COORDINATES WHICH YOU READ IN ARE THE COORDINATES THAT ARE USED.
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Received on Sat Sep 15 2012 - 06:30:03 PDT
