Hi everyone,
Since we apply periodic boundary conditions in VASP, molecules look broken after the simulations.. Is there a way to fix them (so we can see how they look like).. Does anybody have a script that I could borrow? I know Fortran.
broken molecule
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sabrialkis
broken molecule
Last edited by sabrialkis on Thu Apr 24, 2008 9:17 pm, edited 1 time in total.
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broken molecule
please simply write a short program which applies the periodic boundary conditions to those atoms which re-enter on the other side of the box; i. e. which changes coordinates of 0.9 to -0.1, if the center of the molecule is at 0 (internal coordinates assumed)
Last edited by admin on Tue Apr 29, 2008 10:15 am, edited 1 time in total.