Stress tensor in QMMM calculations

Matt McGrath obfis... at
Wed Jun 8 06:36:37 UTC 2011

Hi Frank.  In theory it should be possible to do hybrid Monte Carlo in
the isobaric-isothermal ensemble for QM/MM (I've only done it so far
for pure MM or pure QM systems).  If you are just looking for a way to
sample the ensemble, that should work fine.  You can take a look at
the hmc.inp file in the tests/MC/regtest directory for an example
file, and if you're interested in pursuing it, let me know, and we can
try to work something out (please be patient, though, since I've just
started a new job).

                                      Cheers, Matt

On Jun 7, 10:09 pm, Frank Uhlig <uhlig... at> 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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