Knowledge Base

Article ID: 1259 - Last Modified: January 19, 2012

Is it possible to calculate interaction energies with MacroModel?

Yes. The easiest way to do this is to use the Script Center script Component Interactions. Multiple atom sets can be defined, and the interaction energies among and between the indicated atom sets are reported.

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

If you want more flexibility than is available with either of these mechanisms, 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.

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