since dihedrals are periodic functinos, the best way is not to use lines,
but only show points for data. the lines will not be accurate because they
imply a path, which can be uncertain with rotamer flips.
On Fri, Jan 7, 2011 at 9:23 AM, Baptiste Legrand <bap.legrand.gmail.com>wrote:
> Dear all,
>
> I'm following the tutorial B3 (section 6) to analyse the dihedral angles
> of my molecule during a simulation. I'm not familiar with xmgrace to
> reproduce the plot "dihedral angle versus frame number", can I have more
> details on how to clean the -180 to + 180 jump with xmgrace? Thanks.
>
> In the tutorial:
> I won't go into details on how to do this here but suffice to say you
> can do it in xmgrace with some code like:
>
> dihedral cleanup was done using transformations: evaluate expression:
> y = (y< -100) ? y=y+360 : y
>
>
> Best wishes,
> Baptiste
>
>
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Received on Mon Jan 10 2011 - 03:30:02 PST
