Core-shell of OH- and constraint (G3X3) of SPC/E water

zuohen... at gmail.com zuohen... at gmail.com
Wed Sep 12 08:37:31 UTC 2018


Hello, 

I want to use SPC/E water model as the solvent of core-shell model OH-. I 
have tested the pure water. It was good with G3X3 constraint to keep rigid.
However, when I added some core-shell model OH-, there was this error: 
"Only the fixed atom constraint is implemented for core-shell models"
I think it is reasonable to use G3X3 constraint to only water (no shell).
Is it can be realise through updating CP2K (may be the best way)? or How do 
I change my MM force field for SPC/E water to keep rigid?
I am looking forward your help~

Thank you very much.
Zuoheng
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