Guided Molecule Creation Mode

1.Upload an input file (.inp) or batch file (.csv):

    Batch Example 1 (with optimization and symmetry)    Example 2 (with optimization)

Molecule Drawing Instructions

1. Draw your molecule in 2D or:

    Search for a molecule:

    Read Geometry From a Previous Job:

    Paste in atomic coordinates


2. to the 3D panel    Add hydrogens automatically



the structure in 3D. (Several times may be needed; 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. Make Adjustments to your molecule

4. Set Parameters for Quantum Mechanical Calculation



You may edit the data in the Information box below. (Do not make changes to the atoms in any way if using symmetry. Use Manually alter coordinates instead.)


Input File