[AMBER] help in box size determination

From: Robin Jain <robinjain.chem.gmail.com>
Date: Mon, 20 Jul 2015 10:38:33 +0530

Dear All,
I have prepared a input file using Addtobox command with cell size 20.83
Ang (calculated as per system 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 - 22:30:02 PDT
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