Hello everyone,

In Material Studio,

For Dihedral terms, energy due to torsion is given by E = 1/2(Bj(1-dj(cos[njphi]))) where Bj is kcal/mol, dj is phase factor, nj is periodicity.

I am equating this equation with equation E = Kn(1-cos(nphi)). which gives Kn = Bj/2, if dj =1.

Let B = 10, d = 1, n=2, B2 = 5, d2 =1, n2 =3 then I have in this case, K1 =0, K2 = 5, K3 2.5 

What would be the effect on Kn if dj comes negative i.e., -1. In case if phase factor comes -1, n = 3, what would be value of Kn for B = .2, d =-1, n =3, ?

Thanks,

Ankit