Hi,

I try to fix some atoms during an energy minimization, but without
success. With the input script listed below, all coordinates (also the
frozen coordinates!!) change.

I need to fix cartesian coordinates. I would be very grateful if
somebody can tell me what I do wrong.

Here is a sample input script:

title WATER Geometry Optimization

geometry
optim cartesian selected
end

GEOVAR
x1=0.0000
y1=0.0000
z1=0.0000
x2=0.0000F
y2=-1.5000F
z2=-0.5785F
x3=0.0000
y3=0.6894
z3=-0.5785
END

ATOMS
O x1 y1 z1
H x2 y2 z2
H x3 y3 z3
END

fragments
H /home/ullmann/BC1.ADF/atoms/t21.IV.H
O /home/ullmann/BC1.ADF/atoms/t21.IV.O.1s
end

SYMMETRY NOSYM

endinput

Thank you in advance.

Matthias

--
--------------------------------------------------
G. Matthias Ullmann
Department of Molecular Biology
The Scripps Research Institute
10550 N. Torrey Pines Rd., TPC-15
La Jolla, CA 92037 USA
Phone:  619-784-8889
Fax:    619-784-8896
e-mail: ullmann_at_scripps.edu
www:    http://www.scripps.edu/~ullmann