Hi all, I am trying to study wetting of water on Graphene oxide(GO). My structure has functional group in form of epoxide group on one side of the Graphene sheet. Also I have added water molecules in form of spherical droplet on the same side of the sheet.
I used the following commands to generate .gro. editconf -f GO.pdb -o conf.gro -box 3 3 3 -angles 90 90 90 -c --------------------------------- Read 260 atoms No velocities found system size : 1.845 1.562 1.523 (nm) center : 0.985 0.828 0.380 (nm) box vectors : 0.000 0.000 0.000 (nm) box angles : 0.00 0.00 0.00 (degrees) box volume : 0.00 (nm^3) shift : 0.515 0.672 1.120 (nm) new center : 1.500 1.500 1.500 (nm) new box vectors : 3.000 3.000 3.000 (nm) new box angles : 90.00 90.00 90.00 (degrees) new box volume : 27.00 (nm^3) ---------------------------------------------------------------------------- My question is, what is this* center* and how is it calculated by editconf? When I see conf.gro in VMD, I don't actually see my system at the geometric center of the box. -- Rajan Kumar Indian Institute of Technology, Guwahati
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