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

Teodoro Laino teodor... at gmail.com
Tue Oct 4 07:16:37 UTC 2011

QM/MM has NO virial implemented.

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
> -- 
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
> For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.

More information about the CP2K-user mailing list