[CP2K:2520] Re: QM/MM input

Laino Teodoro teodor... at gmail.com
Tue Jan 26 08:36:41 CET 2010


Hello Nagesh,

Not really, I just think that probably you should start with a less  
ambitious system.
Once you have a good control of the QM/MM module then you could start  
going to a much larger system.
In QM/MM you need to know not just QM/MM interaction pretty well.. an  
extreme knowledge of what is happening in QS and in FIST is mandatory.

A suggestion (just technical): avoid too long lines.. CP2K should be  
able to read up to 512 characters in a line.. for example the  
MM_INDEX keyword is repeatable.. you can split those long line on  
more lines..

I don't know if your input file makes sense or not (to give a judge  
like this one should spend a couple of hours looking exactly what you  
are doing: and this is definitely beyond what people may expect from  
a mailing list) but I can tell you that is perfectly running and  
producing numbers.

Good Luck,
Teo

On 26 Jan 2010, at 08:22, nagesh wrote:

> Hello Teo,
>
> I thought, i was just using the default values in the reference manual
> just for a check to obtain the spline interpolation convergence in
> QMMM (but, the actual values in the manual are 1.E-10). i tried with
> these values (1.E-10) , still got the same error.
>
> do you think the values might still be bad for my system.
>
> Regards,
> nagesh
>
> On Jan 25, 10:19 pm, Laino Teodoro <teodor... at gmail.com> wrote:
>> Nagesh,
>>
>> why are you using these values?
>>
>>      &INTERPOLATOR
>>        EPS_X                        1.E-15
>>        EPS_R                        1.E-15
>>        MAX_ITER                     200
>>      &END INTERPOLATOR
>>
>> regards,
>> Teo
>>
>> On 26 Jan 2010, at 02:37, nagesh wrote:
>>
>>> Dear CP2K users,
>>> I would like to setup a QM/MM calculation on a polymer system  
>>> with PBC
>>> using CP2K. I already have a classical MD equilibrated structure  
>>> from
>>> DLPOLY. Now I  would like to start from that structure to perform a
>>> QM/
>>> MM dynamics (NVT ensemble) to look at the diffusion of proton. After
>>> reading some papers on CP2K QM/MM methodology, the on-line manual,
>>> mailing list and regtests, I have written the following input. It
>>> would be grateful if you could take a look at my input  
>>> (containing all
>>> the parameters info too, big file !!) and tell me if there are any
>>> errors, particularly relative to the QM/MM electrostatic  
>>> coupling. The
>>> following input works, but is crashing out once it starts the QM/MM
>>> electrostatics.
>>
>>> Even tried with no-PBC for QMMM, but still the same error.
>>
>>> all the files are available in the files section (qmmm-nafch3.zip)
>>
>>> Any help is really appreciated.
>>
>>> Thanks
>>
>>> Nagesh
>>
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