Hi
Kindly tell about whether DFT or forcefield method is best to predict polymorphism in a drug. I have done calculations based on COMPASS forcefield (both geom. optimisation and prediction) and got fairly good results in agreement with experimental observations but the already known polymorph is predicted as the ninth minimum structure in lattice enrgy landscape and is not the global minimum. The results obtained are in good agreement w.r.t. their lattice parameters and geometry (conformation). Can I call this as successful prediction. As far as H-bonding is concerned, i am not able to achieve agreement with that in experimental and observed structures.
Moreover kindly tell me how COMPASS is best over DFT method with suitable examples if any.
Regards
janhvi
Kindly tell about whether DFT or forcefield method is best to predict polymorphism in a drug. I have done calculations based on COMPASS forcefield (both geom. optimisation and prediction) and got fairly good results in agreement with experimental observations but the already known polymorph is predicted as the ninth minimum structure in lattice enrgy landscape and is not the global minimum. The results obtained are in good agreement w.r.t. their lattice parameters and geometry (conformation). Can I call this as successful prediction. As far as H-bonding is concerned, i am not able to achieve agreement with that in experimental and observed structures.
Moreover kindly tell me how COMPASS is best over DFT method with suitable examples if any.
Regards
janhvi
