Reference material for NPT replica exchange

[nhenriksen]

Papesr:

• https://www.sciencedirect.com/science/article/abs/pii/S0009261401000550
• https://journals.jps.jp/doi/10.1143/JPSJ.79.074003

Possibly helpful code:

• https://github.com/lammps/lammps/blob/b29d5266328ea6bccd546d6a04662fc7fe1eb8af/src/USER-MISC/temper_npt.cpp#L277
• http://dev-archive.ambermd.org/201703/0124.html

I'm still a little unclear on what exactly the exchange probability equation will be ... maybe the PV work will cancel? So it would just be ....

Something doesn't quite feel right about that

[slochower]

I wonder how this relates to some of the things labeled "lambda exchange".

[nhenriksen]

lambda exchange could be considered a form of hamiltonian exchange