Dear Xplor-nih users,
I am writing to ask a very basic questions of torsion
angle dynamics. I am wondering how the equations of motion are
integrated in the simulation. My concern is the way to calculate the
derivative of the energy terms with respect to torsion angle. I read
some literature but not full understand all. Is it very convenient to
calculate this derivative when we already know the derivative of
energy with respect to the cartesian coordinates?
The reason I am asking is that I am using an external
potential in python. I only provide the way to calculate energy from
cartesian coordinates and the derivative of energy with respect to
cartesian coordinates. It really concerns me whether I am able to use
the IVM module correctly.
Thanks a lot,
Lei
