[CP2K:6006] Re: Ineffective FIXED_ATOMS constraints in QS MD

[Alin Marin Elena]

Hi Noam,

there is something in here...
http://www.cims.nyu.edu/~eve2/cpl_langevin_integrator.pdf

probably in other papers too.
Alin
Without Questions there are no Answers!
______________________________________________________________________
Dr. Alin Marin ELENA
http://alin.elenaworld.net/
______________________________________________________________________


On 14 January 2015 at 20:06, Noam Bernstein <no... at bollweevil.gdbg.org> wrote:
> 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.
>
>     Noam
>
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