Alex Granovsky
gran@classic.chem.msu.su
To freeze all Z coordinates you need to use:
IFREEZ(1)=3,6,9,12,15,18,21,24,27,30,...,3*N
where N is the overall number of atoms.
Is this what you meant?
Kind regards,
Alex Granovsky
On Thu Mar 6 '14 10:53am, pejer wrote
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>Now the error found! There is a wrong format in IFREEZ.
>It should be
>IFREEZ(1)=1,2,3,4,5,6,7,8,9,10,11,12,
>13,14,15,16,17,18,19,20,21,22,23,24
>rather than
>IFREEZ(1)=1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24
>So, it is possible to freeze coordinates in cartesian.
>Thanks firefly!
>Best regards,
>Pejer