Hi,
I have a crystal structure where some molecules have methyl groups. I'd like to calculate total energy of the system as a function of torsion angle of the methyl group. (assuming it's rigid body). They will likely to show oscillatory feature with 120 degree periodicity due to the symmetry. Can anyone help with this?
Thank you,
I have a crystal structure where some molecules have methyl groups. I'd like to calculate total energy of the system as a function of torsion angle of the methyl group. (assuming it's rigid body). They will likely to show oscillatory feature with 120 degree periodicity due to the symmetry. Can anyone help with this?
Thank you,
