[CP2K:279] Re: QMM: CELL and PERIODIC group

Teodoro Laino teodor... at gmail.com
Mon Sep 17 23:20:44 CEST 2007


Sorry Luca I guess I didn't fully understand what you meant..

Anyway, let me just point few things:
NPT does not work with QMMM.. the QMMM stress tensor is not  
implemented.. anyway this is not a serious limitation..
Better equilibrate the system at MM level and than do an NVT or NVE..

If you want to go for an NVE (or NVT) QM and MM do not necessarily  
need to have the same setup for PBC..
You can have everything fully periodic (http://dx.doi.org/10.1021/ 
ct6001169) or just QMMM minimum image interaction..

Within a QMMM calculation: the box in the QM section does not affect  
the PBC (if a decoupling is used) but only the use
of the plane wave for the Hartree and XC terms (Have a look at the QS  
algorithm)..
The CELL section in the MM affects electrostatic and PBC of the  
global system. The QMMM interaction is controlled through
the QMMM section..

Hope this helps,
Teo

On 17 Sep 2007, at 23:07, Luca wrote:

> I do not understand when I want to simulate (NVE or NPT) MD for one  
> QM-
> solute (ab-initio organic molecule) in MM-water in a periodic box. In
> this case I should have same cell parameters and same rules for PBC in
> both system QM and MM....

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