[CP2K:3285] Stress tensor in QMMM calculations

Teodoro Laino teodor... at gmail.com
Tue Jun 7 13:21:52 UTC 2011

Hi Frank,

the stress tensor is not available for the QM/MM coupling.

On Jun 7, 2011, at 3:09 PM, Frank Uhlig wrote:

> Dear all,
> I am interested in performing QM/MM NpT simulations. I have found some
> related posts (2007-2008) where it was stated that the stress tensor
> is implemented separately for GPW and Fist. Now, this is some time
> ago, and I just wanted to ask if anything has changed and there is an
> implementation of the stress tensor in QM/MM or not? The input
> reference does not specify for which methods the STRESS_TENSOR
> variable works, it only reads "if available" (if I have not overlooked
> something).
> Thank you in advance and best regards,
> Frank
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