Questions about QM/MM study of Urea Zwitterion in water

yan huang huangti... at
Wed Mar 29 06:43:13 UTC 2017

Hello CP2K users:
   I am Yan Huang, I am a beginner of the cp2k. I have been studying QM/MM 
method using cp2k.  I have a question during studying of UREA Zwitterion in 
   "First task: MM isobaric/isothermal ensemble" 

      ABC [angstrom] 38.8605230  39.1154930  39.2709120

How can we get the sizes of ABC?    The exercise explains the initial cell 
size is provided by LEAP, but the file of top show the box is 25.0705400 
 24.9974470  24.9796770(angstrom).

 Yan Huang
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