/lambda-dynamics-quadrature

Model system for validating lambda dynamics implementations. Moved to https://git.sr.ht/~jmbr/lambda-dynamics-quadrature

Primary LanguageC++

Model system for validating lambda dynamics implementations.

This package implements a model system aimed at validating implementations of the lambda dynamics simulation method.

The idea is that the behavior of a simple system in one spatial dimension can be reproduced within a fully-functional molecular dynamics engine in three spatial dimensions. Consequently, ensemble averages of the one-dimensional model can be numerically computed with high speed and accuracy using this software package and compared to the corresponding results gathered by sampling a sufficiently long (and much more computationally expensive) molecular dynamics run.