[CP2K:4613] ALMO

Rustam rusta... at gmail.com
Wed Oct 23 06:34:48 UTC 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 

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?   
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20131022/f2a737b2/attachment.htm>

More information about the CP2K-user mailing list