Dear Quinghua
to monitor your calculation you could
modify the FLUSH keyword in the plumed input.
For example in this way
FLUSH STRIDE=500
Colvar and HILLS files are written every 500 steps.
I thinks the default plumed FLUSH value is thought
for MM-MD and not for QM-MM.
Regards
Jacopo
2018-01-26 11:36 GMT+01:00 Qinghua Liao <scorpio.liao.gmail.com>:
> Dear Andy,
>
> Thanks very much for your reply! Yeah, the QM/MM with external QM code
> works very well, all the output files are normal.
> You are right, the simulation has not been finished yet, the output file
> were not updated after several ps, then I was not sure whether
> it will work or not. It is good that you think it should work, then I
> will be more patient with it! Thanks!
>
> All the best,
> Qinghua
>
> On 01/26/2018 11:20 AM, Goetz, Andreas wrote:
> > Dear Qinghua,
> >
> > I have not tested this but I see no reason why it should not work.
> >
> > Does QM/MM with external QM codes work without PLUMED? Does Amber write
> an output? Did you let the simulation finish? It may be that PLUMED is
> buffering the output.
> >
> > All the best,
> > Andy
> >
> > —
> > Dr. Andreas W. Goetz
> > Assistant Research Scientist
> > San Diego Supercomputer Center
> > Tel: +1-858-822-4771
> > Email: agoetz.sdsc.edu
> > Web: www.awgoetz.de
> >
> >> On Jan 26, 2018, at 1:42 AM, Qinghua Liao <scorpio.liao.gmail.com>
> wrote:
> >>
> >> Hello,
> >>
> >> I have performed QM/MM medynamics using Amber16 (AmberTools 17) and
> >> PLUMED 2.3.2 successfully if I use the
> >> built-in semi empirical QM methods (I tried DFTB3 and PM6) for the QM
> >> region. But if I use an external QM code (like ORCA),
> >> then the metadynamics is not working (no output from PLUMED). Then, I am
> >> wondering if this scheme is supported or not. Thanks a lot!
> >>
> >>
> >> All the best,
> >> Qinghua
> >>
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Received on Fri Jan 26 2018 - 03:30:02 PST
