donadef / ddm_docs

ddm allows binding free energy for a complex, using the double decoupling method.

Double Decoupling Method (DDM)

ddm allows binding free energy for a complex, using the double decoupling method.

• Free software:
• Documentation and installation instructions: https://ddm.readthedocs.io.

What does ddm ?

DDM workflow

Modeling

Solvate bound state

Solvate unbound state

Pick reference

Monitor colective variables

Confine bound state

Vba bound state

Alchemical bound state

Confine unbound state

Vba unbound state

Alchemical unbound state

Total