[CP2K:6004] Re: Ineffective FIXED_ATOMS constraints in QS MD

Noam Bernstein no... at bollweevil.gdbg.org
Wed Jan 14 20:06:50 UTC 2015

Out of curiosity, does anyone know if the Langevin ensemble works with
any constraints other than FIXED_ATOMS? Note that I'm talking about
constraints, not restraints, which are easier to deal with (just some
additional forces).  I'm trying to fix AD_LANGEVIN, and I think I know
how to do fixed atoms (in a similar way to how it's implemented for
langevin), but I'm wondering about more general constraints.


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