Typical Uses

All the PDB files used in this guide can be found in the nrgten_examples GitHub repository. If you haven’t already, you can clone it with this command:

git clone https://github.com/gregorpatof/nrgten_examples

The ENCoM model is implemented as a class, so anytime you wish to compute some property of a macromolecule using ENCoM you need to create an ENCoM object:

from nrgten.encom import ENCoM

model = ENCoM("test_medium.pdb")

Here are some typical uses of ENCoM:

• Dynamical signatures
• Generating conformational ensembles
• Vibrational entropy and the effect of mutations
• Transition probabilities between conformational states
• Running ENCoM on RNA