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 Fri Jan 07 2011 - 06:30:03 PST
