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" <<a href="mailto:obfis...@gmail.com">obfis...@gmail.com</a>> 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 <<a href="mailto:uhlig...@googlemail.com">uhlig...@googlemail.com</a>> 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 > > -- > You received this message because you are subscribed to the Google Groups "cp2k" group. > To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. > To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. > For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en">http://groups.google.com/group/cp2k?hl=en</a>. >