[CP2K:4613] ALMO

Rustam rusta... at gmail.com
Wed Oct 23 08:34:48 CEST 2013


I have tried. So far, unsuccessfully. ALMO SCF is designed for molecular 
systems, i.e. for weakly-interacting fragments. It will not work if 
boundaries between fragments cross covalent bonds. The SCF will not 
converge.

On Tuesday, October 22, 2013 10:07:01 PM UTC-7, Joe Greenstone wrote:
>
> Thanks, Rustam. 
>
> > 1. assign unique molecule names (MOL1, MOL2, MOL3) to split large 
> molecules into smaller ones
>
> Has someone tried this for a protein molecule? If so, what strategy was 
> used to split the molecule into smaller ones?   
>
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