lagrangian multipliers
xiaoliang
hxiao... at gmail.com
Wed Jan 16 13:41:36 UTC 2008
Hi,
I am trying to understand the constrained MD, for example, with a bond
length fixed. The constrained forces can be ploted out from the
lagrangian multipliers. But when I set the "LAGRANGE_MULTIPLIERS ON"
in CP2K, there are two multipliers are printed out. So I am confused
about that. What do they, the two lagrangian multipliers, mean
actually in the output files?
Because each N steps there is a new *.LagrangeMultLog file turned out.
Is that possible to dump them into a single file?
Thanks
xiaoliang
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