Dear users and authors,
I am considering working on a routine to perform geometry optimizations in VASP with constrained bond lengths, and as a second stage, bond angles and torsions. Before I start I'd like to know, if anybody is working on this already, or is it already implemented/going to be implemented in VASP 5?
Thanks,
Christopher Taylor
Constrained bond lengths, angles, etc.
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cdt9f
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Constrained bond lengths, angles, etc.
Last edited by cdt9f on Sun Nov 20, 2005 3:22 am, edited 1 time in total.
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admin
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Constrained bond lengths, angles, etc.
this feature (constrained bond lengths and -angles during relaxation) has been developed by one of our co-workers (Dr. T.Bucko) already. It is not included in the presently distributed code version but will be implemented in vasp.5 most probably.
Last edited by admin on Mon Nov 28, 2005 10:26 am, edited 1 time in total.