Dear Jacopo,
Thanks a lot for the tip, it works now!
With FLUSH, I can see the updates sooner.:-)
All the best,
Qinghua
On 01/26/2018 12:26 PM, Jacopo Sgrignani wrote:
> 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 - 04:30:03 PST
