Hi Jacopo,
On 9/05/2012, at 8:45 AM, Jacopo Sgrignani wrote:
> 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?
In order to answer your question we'll need to see your input, starting with the
mdin file.
Ben
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Received on Tue May 08 2012 - 14:30:03 PDT
