Dear all
I attach 8 carbonyl groups onto a carbon
nanotube (CNT). Each carbonyl group is considered as a residue named "Car" and
each carbon atom in the CNT is considered as a residue named "Gr1". In the
mdp file, the freezegrps are Gr1 and Car, and the freezedim are Y Y Y Y Y Y.
Does it mean that all the C in the CNT and C and O in the carbonyl groups are
fixed in three dimensions and they can not move in any direction. However, when
I made the energy minimization, the coordinates of C and O in carbonyl groups
changed.
How can I really fix the atoms? Look forward for
your suggestions!
Yours Sincerely
Toby
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