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How do we fix the distance between two atoms ?

Posted: Sun Jul 17, 2005 9:43 pm
by anagaw
Is there any way to fix the separations between two atoms constant during calculation but can move freely in space ?



<span class='smallblacktext'>[ Edited ]</span>

How do we fix the distance between two atoms ?

Posted: Mon Jul 18, 2005 8:31 am
by Veronika
To my knowledge this is not possible.

How do we fix the distance between two atoms ?

Posted: Wed Jul 27, 2005 3:28 pm
by scerwin
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