[chimera-dev] Molecular energy

[Elisabeth Ortega]

Dear Chimera Dev. Team,

I'm trying to add energy calculations in my script. To do so, I started with
the class Minimize, defining nsteps as 0 but I think that it is not so tidy.
In chimera/share/MMMD/MMTKinter.py I found the function minimize and a line
that says:  msg = "Initial energy: %f" % self.universe.energy() .

My question is... How can I invoke this self.universe.energy() in order to
get the energy? I tried to write a new class in MMMD/base.py and a new
function in MMMD/MMTKinter.py in order to obtain a function like
"MMMD.base.energy()" to write in my script but I think that I am doing it
more complex that it is...

Anyone has any idea for doing it successfully?

Thanks,


Elisabeth Ortega-Carrasco
Ph.D. Student @ Universitat Autònoma de Barcelona.
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