QM/MM Calculation

Linda Sundarti linda... at gmail.com
Tue Dec 22 13:02:51 UTC 2015

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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