Freezing distinct coordinates/axes of two atoms

ASSIDUO Network

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Oct 15, 2021, 4:43:54 AM10/15/21

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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 AM10/15/21

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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 AM10/15/21

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No, but I will try it now.

ASSIDUO Network

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Nov 11, 2021, 5:12:01 AM11/11/21

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Just wanted to let anyone reading this later know that it worked. Thanks Matthias.

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