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)
-
Elisabeth Ortega
-
Victor Muñoz