Dear All,
I have prepared a input file using Addtobox command with cell size 20.83
Ang (calculated as per density). Now when i visualize this output pdb file
in Molden to prepare CPMD input file, it show the box size 24 to 25 ang. On
editing cell parameters to 20.83 ang. in molden , some solvent molecules
came out from box and show bad periodic boundary condition, Therefore i am
in confusion what is going wrong with me. Please help me in this regard.
Thanking you.
--
Robin Jain
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Received on Sun Jul 19 2015 - 02:30:03 PDT
