Dear Chimera Dev. Team, I have a problem when I'm trying to launch "minimize" in the Python IDLE. If I write in the IDLE:
import MMMD
MMMD.base.Minimizer(chimera.openModels.list(modelTypes=[chimera.Molecule]),nsteps=0)
I get (in the IDLE): <MMMD.base.Minimizer instance at 0x9e0978c> But if I write in the command line: minimize nsteps 0 I get (in the IDLE and in the message bar):
Initial energy: 475.211926
Anybody has any idea about that? Kind regards. Elisabeth Ortega - Carrasco Ph.D. Student @ Universitat Autònoma de Barcelona
Dear Elisabeth, Try this: First import the MMTKinter *from MMMD.MMTKinter improt MMTKinter* Now let's initialize the class: *energy = MMTKinter(chimera.openModels.list(id=0), nogui = True)* Now let's create the universe: *energy.loadMMTKCoordinates()* And now let's print the energy *energy.universe.energy()* I think if you do this from the IDLE you should get the energy. You have to take into account that in id = X, X is the model number for what you wish to calculate the energy when you initialize the function. Kind Regards, --
participants (2)
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Elisabeth Ortega -
Victor Muñoz