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 - 03:00:02 PST
