QM/MM Calculation

ghislain.m... at gmail.com ghislain.m... at gmail.com
Thu Jan 7 19:32:59 CET 2016


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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160107/0bcb1448/attachment.html>


More information about the CP2K-user mailing list