Model system for validating lambda dynamics implementations
- C++ 88.4%
- CMake 11.6%
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| CMakeLists.txt | ||
| ensemble-average.cpp | ||
| ensemble-average.h | ||
| observable.h | ||
| potential.cpp | ||
| potential.h | ||
| README.org | ||
| run-computation.cpp | ||
| test-ensemble-average.cpp | ||
| test-main.cpp | ||
| test-potential.cpp | ||
| test-quadrature.cpp | ||
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.