ALPHA, CUTOFF , GMAX in MM simulations for large systems

ganta.pra... at ganta.pra... at
Fri Feb 16 09:26:17 UTC 2018

Hi CP2K team/users,

I am trying to do simulation for a large system of AlO(OH) surface with an 
19 atom adsorbate, solvated with water.

I could perform MM simulations of AlO(OH) surface, water and adsorbate 
individually, but when I combine them to form a large systems atoms behave 
abnormally (exploding mostly). I think the issue is with ALPHA and CUTOFF I 
have chosen. 

Please let us know what is rule of thumb to select ALPHA and CUTOFF  and 
GMAX for large systems. (for small systems it is mentioned that alpha = 3.5 
/ r_cut)

Dimensions:  17.60280 18.85060 35.6904
Total atoms: 1362 

Thanks in advance. Have a nice weekend.

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