My Community

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

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.