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Specifying Atomic Sets

For many commands in define you will have to specify a set of atoms on which that command shall act. There are three ways to do that: You should take into account that define also creates, from the atoms you entered, all others according to symmetry. If necessary, you will therefore have to lower the (formal) symmetry before executing a command.


next up previous contents index
Next: control as Input and Up: Preparing your input file Previous: Universally Available Display Commands   Contents   Index
TURBOMOLE M