On Wed, Aug 06, 2014, Mohammad Salem wrote:
>
> I am a bit confused on how the parameter for the dihedral angle: O -C -N -CX is called from, say, PARM10.dat
> I can’t find that exact torsion. What I can find is: X -C -N -X as follows:
>
> X -C -N -X 4 10.00 180.0 2. AA,NMA
>
> Why is it then 180 and not 0?
With 0, you would have energy maxima at 0 and 180 degrees, which would be the
opposite of what you want. With 180, you get minima at the 0 (cis) and 180
(trans) positions. Plotting the energy vs. torsion angle would be a good way
to convince yourself that you really understand how things are working.
....dac
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Received on Wed Aug 06 2014 - 21:00:02 PDT
