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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