Hello,
I need to model an ionic liquid in Materials Studio ([BMIM][PF6]). I have drawn it, assigned its charges and the force field. The problem is that I want to have the anion and the cation in a position that has the minimumm energy but with Geometry Optimization tool only the position of the intramolecular bonds are changing and the position of the anion and the cation is the same where I have drawn, it does not ever put the anion at different locations with respect to the cation,at most they get closer. Is there any tool in Materials Studio which can try different conformations of anion and the cation and decide the one with the lowest energy?
I have one last question also. While doing geometry optimization, if I do not keep the motion groups rigid, the last conformation is not logical. Does anyone have a suggestion about this? I set the quality to ultra fine and I have increased the number of max. iterations to 50000000,but the convergence criteria is not satisfied.
I have attached the pictures of the all the ionic liquids as I draw, geometry optimized with and without rigid motion groups.
Thank you very much,
Çiğdem

I need to model an ionic liquid in Materials Studio ([BMIM][PF6]). I have drawn it, assigned its charges and the force field. The problem is that I want to have the anion and the cation in a position that has the minimumm energy but with Geometry Optimization tool only the position of the intramolecular bonds are changing and the position of the anion and the cation is the same where I have drawn, it does not ever put the anion at different locations with respect to the cation,at most they get closer. Is there any tool in Materials Studio which can try different conformations of anion and the cation and decide the one with the lowest energy?
I have one last question also. While doing geometry optimization, if I do not keep the motion groups rigid, the last conformation is not logical. Does anyone have a suggestion about this? I set the quality to ultra fine and I have increased the number of max. iterations to 50000000,but the convergence criteria is not satisfied.
I have attached the pictures of the all the ionic liquids as I draw, geometry optimized with and without rigid motion groups.
Thank you very much,
Çiğdem