How do we fix the distance between two atoms ?

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anagaw · #1 Post by **anagaw** » Sun Jul 17, 2005 9:43 pm

Is there any way to fix the separations between two atoms constant during calculation but can move freely in space ?

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Veronika · #2 Post by **Veronika** » Mon Jul 18, 2005 8:31 am

To my knowledge this is not possible.

scerwin · #3 Post by **scerwin** » Wed Jul 27, 2005 3:28 pm

Actually, it's possible, but only if you're willing to add some programming to the geometry updating algorithm. This feature -- geometry optimization with arbitrary linear constraints on the positional degrees of freedom -- was implemented in abinit a few years ago. For details see http://www.abinit.org/Infos_v4.5/varrlx.html#wtatcon