[gmx-users] how can I create a fcc cell?

[Manuel Kremer]

Dear gmx-users,
 
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
the following:
 
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
genbox parameters?
 
Thanks for any help
 
Manuel
 
 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20051108/97e1a89e/attachment.html>