[CP2K:3521] QM/MM, REFTRAJ, and variable cell

[Teodoro Laino]

QM/MM has NO virial implemented.
Teo

On Oct 3, 2011, at 10:52 PM, Noam Bernstein wrote:

> Is there a particular reason why REFTRAJ with variable cell doesn't work
> with QMMM?  The particular error is triggered in force_env_set_cell(),
> which doesn't have a code path to handle QM/MM.
> 
> Is that (no variable cell), in fact, a general limitation of the QM/MM
> implementation in CP2K?
> 
>                     thanks,
>                     Noam
> 
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