Guided Molecule Creation Mode

1.Upload an input file:

Molecule Drawing Instructions

1. Draw your molecule in 2D or:

    Search for a molecule:

    Read Geometry From a Previous Job:

2. to the 3D panel    Add hydrogens automatically

 

  (help)   

On the 3D model:
enantiomer diastereomer in a C
Inversion of configuration:
1. enable
2. highlight the central C and 
3. highlight the first atom in each of its 2 substituents to invert and 
4. do the
move atoms by dragging and optimize geometry automatically
delete atoms by clicking on them
Recalculate hydrogens now.
Load from a database:
name of the molecule or PDB ID:
Adjust the swiftness of response in the 3D panel (for mobile devices):
faster higher quality

3. the structure in 3D. (Several times may be needed; help)

    (help)

   

Bond Alignment:
1. Click on the two atoms that share the bond
Atom 1: Atom 2:
2. Center on
3. Align bond with x or z axis?
4.

   

4. Set Parameters for Quantum Mechanical Calculation

 

5.

You may edit the data in the Input File box below.

6.

Input File