[gmx-users] how can I create a fcc cell?
manuel.kremer at tu-clausthal.de
Tue Nov 8 14:57:04 CET 2005
For further DFT studies of my system (simple molecule in a water
environment) it is necessary to do the gromacs simulation in an fcc
cell. So I need angles between the basis vectors of 60 degrees. I tried
editconf -f name.gro -o -bt triclinic -box 5 5 5 -angles 60 60 60
genbox -cp out -cs -p name.top -o b4em
But if I want to view the result after energy minimalization with ngmx
or vmd it is still a cubic box (the molecules are partially outside the
box ngmx draws - even if I choose a triclinic box).
What am I doing wrong? How do I have to change my editconf and/or my
Thanks for any help
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