0
votes
0answers
25 views

Order of Monte Carlo integration and frequency summation

I am currently trying to calculate an integration formula of a linear response function by Monte Carlo method. It is a multiple integration over three 3D vectors, i.e., nine dimensions in all. And ...
14
votes
1answer
334 views

Why isn't the Gear predictor-corrector algorithm for integration of the equations of motion symplectic?

Okumura et al., J. Chem. Phys. 2007 states that the Gear predictor-corrector integration scheme, used in particular in some molecular dynamics packages for the dynamics of rigid bodies using ...