Dear all
I'm trying to prepare an input for a qm/mm calculation, anyway I'm not
able to consider only the residue side chains and the phosphate group
of the DNA.
I tried to specify the atomic index of the phosphate but the
calculation and when the QM atom are assigned, but if I specify the
entire residues
the calculation runs.
Is it mandatory to specify entire residues or is it an error in the
syntax I'm using?
Thanks
Jacopo
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Received on Tue May 08 2012 - 14:00:04 PDT
