Constrained path integral Monte Carlo (PIMC) and numerical matrix multiplication (NMM) for the computation of the quantum potential of mean force (PMF) of tiny systems.

Tested with Julia 1.5.

pkg> add https://github.com/0/SnaggedNecklace.jl.git

In order to run the example scripts in examples/, you will also need to

pkg> add ArgParse

If you're working with a clone of this repository, you can use the basic application project in examples/, which already has both SnaggedNecklace and ArgParse as dependencies. From the repository root, run

julia --project=examples

and then

pkg> dev .

to create examples/Manifest.toml with a development version of SnaggedNecklace.

The binning method is from: Ambegaokar, V., & Troyer, M. (2010). Estimating errors reliably in Monte Carlo simulations of the Ehrenfest model. American Journal of Physics, 78(2), 150-157. doi:10.1119/1.3247985, arXiv:0906.0943.

Thanks to Kevin Bishop for helping to verify this implementation!

Provided under the terms of the MIT license. See LICENSE for more information.