Questions about QM/MM study of Urea Zwitterion in water

yan huang huangti... at gmail.com
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 
water.
   "First task: MM isobaric/isothermal ensemble" 
    &SUBSYS

    &CELL
      ABC [angstrom] 38.8605230  39.1154930  39.2709120
    &END CELL
  

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).

  Thanks
 Yan Huang
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