TURBOMOLE Users Forum
TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: sfomine on October 11, 2012, 05:37:19 AM
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Hello everyone!
I want to freeze coordinates y and z and leave unfreezed coordinate x for some atoms. I have looked though the documentation and found out that it can be done with $m-matrix option. As I understood in order to freeze coordinates y and z for the atom number X, I must create following input $m-matrix for atom X
X 1.0 0.0 0.0
I started optimization in cortesian coordinates using jobex script, but all atoms changed their coordinates Another way to freeze some of the cartesians I found at TM forum, to add 1 0 0 mask to the line of cartesian coordinates for atom X in coord file after a blank line to freeze x and z coordinates. It did not worked either. Any suggestion will be greatly appreciated. Thank you in advance!
Serguei