[CP2K:3288] Re: Stress tensor in QMMM calculations

Frank Uhlig uhlig... at googlemail.com
Fri Jun 10 14:57:38 CEST 2011


Hey Matt,

thanks for the info. Will have to take a look later, because it's right now
not what I was looking for for my problem. Will need to think about it and
maybe come back to the offer later. Thanks a bunch and enjoy your new
position.

Best,

Frank

On Jun 8, 2011 8:36 AM, "Matt McGrath" <obfis... at gmail.com> wrote:
>
> 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 googlemail.com> 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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