On Mon, Dec 19, 2016, Andreas Gavrielides wrote:
>
> If parmchk2 gives me multiple parameters for a dihedral angle which one
> should I take? Should I select one value or use both values and if both
> values are to be used how do I use them correctly? Thank you very much
> for your help in advance.
parmchk2 is suggesting a torsion parameter with multiple Fourier terms, i.e.
multiple periodicities. You should use the parameters exactly as they are
written (i.e. load the provided frcmod file into tleap.) The presence of
multiple periodicities is signalled by negative values in that column.
....dac
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Received on Mon Dec 19 2016 - 10:00:02 PST
