Freezing distinct coordinates/axes of two atoms

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ASSIDUO Network

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Oct 15, 2021, 4:43:54 AMOct 15
to cp2k
Is there a way for me to freeze two different atoms alongside different axes?

For example, I want to freeze atom 1's XY coordinates, while freezing atom 2's XZ coordinates. The following doesn't work:

&MOTION
  &CONSTRAINT
    &FIXED_ATOMS
      COMPONENTS_TO_FIX XY
      LIST 1
      COMPONENTS_TO_FIX XZ
      LIST 2
    &END FIXED_ATOMS
  &END CONSTRAINT
&END MOTION

Krack Matthias (PSI)

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Oct 15, 2021, 5:01:45 AMOct 15
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Did you try two separate &FIXED_ATOMS sections for each type of constraint?

 

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ASSIDUO Network

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Oct 15, 2021, 5:07:33 AMOct 15
to cp2k
No, but I will try it now.

ASSIDUO Network

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Nov 11, 2021, 5:12:01 AMNov 11
to cp2k
Just wanted to let anyone reading this later know that it worked. Thanks Matthias.
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