QM/MM Calculation

Linda Sundarti linda... at gmail.com
Tue Jan 12 15:53:40 CET 2016


Thank You Very Much Ms. Ghislain

Your reply was help me more to ensure that my run type job was correct.

Have a nice day,

Regards,
Linda


On Friday, January 8, 2016 at 1:32:59 AM UTC+7, ghisla... at gmail.com 
wrote:
>
> Hi Linda, 
>
> I'm not sure I perfectly understood what was bothering you but I'll 
> attempt to reply nevertheless. You're right that a QM/MM calculation will 
> call both Quickstep and Fist modules but you don't have to set it up 
> yourself. If you have the METHOD QMMM keyword in the &FORCE_EVAL section, 
> together with a &DFT, &MM and &QMMM sections then CP2K will call the 
> different modules as it goes. 
>
> Hope this helps
>
> On Tuesday, December 22, 2015 at 8:02:51 AM UTC-5, Linda Sundarti wrote:
>>
>> Dear all,
>>
>>
>> For QM/MM simulation,is currently enough to use QMMM type running in 
>> Quickstep module? 
>> or we have to use both of Quickstep and FIST module, like the interaction 
>> energy for the QM region computed via the QuickStep module and the 
>> interaction energy within the MM
>> subsystem computed via the FIST module?
>>
>> Hopefully, anyone can explain clearly to me. Before, I read from some 
>> literature published in 2007 which show me that for QM/MM simulation need 
>> both of that module, but in CP2K (version 2.2.426-6) there is QMMM 
>> module  separated from FIST but still part of Quickstep.
>>
>> Best wishes.    
>> Linda W. Sundarti
>> Postgraduate Student
>> Department of Chemistry
>> Institut Teknologi Sepuluh Nopember
>> Surabaya, Indonesia
>>
>
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