Accurate and efficient constrained molecular dynamics of polymers through Newton's method and special purpose code
In molecular dynamics simulations we can often increase the time step by imposing
constraints on internal degrees of freedom, such as bond lengths and bond angles. This …
constraints on internal degrees of freedom, such as bond lengths and bond angles. This …
Improving simulation of biological molecules: refining mathematical, physical and computational tools
P García-Risueño - 2011 - digital.csic.es
[EN]: The goal of the research summarized in this Ph. D. dissertation is the improvement of
the computational methods for simulation of molecules, specially biological molecules such …
the computational methods for simulation of molecules, specially biological molecules such …