[CP2K-user] [CP2K:22429] Large fluctuations in QM/MM cons qty. with GAUSS

[Sinjini Bhattacharjee]

Hi everyone,

I have been running QM/MM-MD calculations on a protein active site with 71 
QM atoms (7 link atoms). My const qty in the NVT runs (E_COUPL GAUSS) keeps 
fluctuating within 0.3 au. The temperature is equilibriated.

Does anyone know how can I fix these QM/MM fluctuations? I already tried 
increasing the cutoff, GMAX, EPS_SCF, CENTER NEVER and QM box size but 
nothing seems to work!

When I turned off the electrostatics with E_COUPL NONE, I get normal 
fluctuations (< 0.1 Eh) in the same time scale and its completely removed 
if I do a QM only MD on the same system with the same QM box.

Please see attached my input file and cons. qty plot vs time for the QMMM.  
Any help will be really appreciated!

Thanks and best regards,
Sinjini Bhattacharjee

Institute for Integrated Catalysis
Pacific Northwest National Laboratory (PNNL)
Richland, WA 99354 USA

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