HI, I am doing the crystal structure prediction of organic semiconductors using polymorph prediction module of materials studio. The optimized geometries of the molecules are in bowl shape. However, during the polymorph prediction, the shape of the unit molecule in the crystal changes to planar geometry. Can anyone please help me resolving the problem? How to fix the molecular geometry during crystal structure prediction?
Dear Suryakanti Debata
In MS, the geometry is somehow fitted with changes in position and lattice parameters refinement as far as the angles are un-checked (fixed) at the degree of freedom setup. As linear arrangement would generate more space-separated groups, it tends to decrease the total final energy. That is another parameter you may change, accepting a higher final energy structure.
Best regards,
WNM
- Badges
- Science topic
- Similar topics
- Engineering
- Computer Engineering
- Computer