MM 3 Mol e c u Lar Mechanics
Create an input file for MM3 Molecular Mechanics Calculations       Help

(Be patient the file downloads for the editor and 3D-viewer may take 20 seconds or more.)

Step 1: Draw your structure in the editor or type in the molecule name or Smiles string in the Search dialog box:
     If you draw your structure click on the → arrow button to create a 3D-molecule in the JSmol window.

    If you use Smiles or molecule name input, click on the Search button:


NCI Database

SMILES string:

Step 2: Generate the MM3 input file from the structure editor:
    Using Delocalized-pi calculation:     Using Automatic Type Assignments in MM3:

MM3 Input File:

Step 3: Submit the input to the MM3 molecular mechanics program:

Here is the Molfile if you need it for other purposes:

Help: