[AMBER] help in box size detremination

From: Robin Jain <robinjain.chem.gmail.com>
Date: Sun, 19 Jul 2015 14:49:04 +0530

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
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