Knowledge Base

Article ID: 1259 - Last Modified:

Is it possible to calculate interaction energies with MacroModel?

Yes. You can use MacroModel's Embrace facility to calculate protein-ligand interaction energies. This facility is available from Appplications → MacroModel.

If you want more flexibility, you can set up a MacroModel command file. Atom set interaction energy calculations use the ASET opcode. When ASET is included, multiple atom sets can be defined, and a subsequent ELST command in the command file instructs MacroModel to report the interaction energies among and between the indicated atom sets. ASET is described in the MacroModel Reference Manual, and there is an example in the MacroModel User Manual.

Back to Search Results

Was this information helpful?

What can we do to improve this information?

To ask a question or get help, please submit a support ticket or email us at
Knowledge Base Search

Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles