[gmx-users] editconf

[Kay Gottschalk]

I don't know if I am doing it correctly: I centered my molecule wit 
editconf -f input.pdb -center 0 0 0 -o centered.pdb, then tried to 
build the box around it with editconf -f centered.pdb -d 0.8 -center 0 
0 0. Still it doesn't seem to be centered. It is important that it's 
centered? Since we pbc, it should make no difference, I think...
Thanks,
Kay.