Model system for validating lambda dynamics implementations
  • C++ 88.4%
  • CMake 11.6%
Find a file
Repository files (latest commit first)
Filename Latest commit message Latest commit date
2019-05-17 11:10:59 -04:00
contrib Initial revision. 2019-05-17 11:10:59 -04:00
doc Initial revision. 2019-05-17 11:10:59 -04:00
.gitignore Initial revision. 2019-05-17 11:10:59 -04:00
.gitmodules Initial revision. 2019-05-17 11:10:59 -04:00
CMakeLists.txt Initial revision. 2019-05-17 11:10:59 -04:00
ensemble-average.cpp Initial revision. 2019-05-17 11:10:59 -04:00
ensemble-average.h Initial revision. 2019-05-17 11:10:59 -04:00
observable.h Initial revision. 2019-05-17 11:10:59 -04:00
potential.cpp Initial revision. 2019-05-17 11:10:59 -04:00
potential.h Initial revision. 2019-05-17 11:10:59 -04:00
README.org Initial revision. 2019-05-17 11:10:59 -04:00
run-computation.cpp Initial revision. 2019-05-17 11:10:59 -04:00
test-ensemble-average.cpp Initial revision. 2019-05-17 11:10:59 -04:00
test-main.cpp Initial revision. 2019-05-17 11:10:59 -04:00
test-potential.cpp Initial revision. 2019-05-17 11:10:59 -04:00
test-quadrature.cpp Initial revision. 2019-05-17 11:10:59 -04:00

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.