1208.0910 (Michael R. Shirts)

Simple quantitative tests to validate sampling from thermodynamic
ensembles    [PDF]

Michael R. Shirts

It is often difficult to quantitatively determine if a new molecular simulation algorithm or software properly implements sampling of the desired thermodynamic ensemble. We present some simple statistical analysis procedures to allow sensitive determination of whether a de- sired thermodynamic ensemble is properly sampled. We demonstrate the utility of these tests for model systems and for molecular dynamics simulations in a range of situations, includ- ing constant volume and constant pressure simulations, and describe an implementation of the tests designed for end users.

View original: http://arxiv.org/abs/1208.0910