Truncated Newton

Newton Raphson equation (Eq. 1.75) can be rewritten as:

$${\bf H}_k\Delta {\bf q}_k=-{\bf g}_k$$ (2.99)

The truncated Newton-Raphson method [156,157,14] applied to the minimization of big molecular systems has been developed by the Tamar Schlick group. It finds iteratively an approximation to the implicit solution $\Delta {\bf q_k}$ in equation 1.99 using the combination of a Truncated Newton-Raphson optimizer with a conjugate gradient technique.

The TN package is the software that contains most of implementations described in the publications and can be obtained free of charge from the web servers of Schlick group.