[gmx-developers] Energy and Foreign Lambdas and Hamiltonian Replica Exchange

[Matt Wyczalkowski]

Hi,

I'm investigating the feasibility of implementing Hamiltonian Replica 
Exchange in Gromacs, so that swaps exchange lambda values (rather than 
temperatures).  To do this, it is necessary to know energies for a given 
configuration at other lambda values.  This is an issue which was 
discussed a number of months ago in the context of the Bennett 
Acceptance Ratio.

Before delving in too far into the code, I wanted to get a feel for the 
current state of development with respect to energy evaluations at 
different lambdas, as well as whether Hamiltonian Replica Exchange has 
been considered and/or implemented.  How significant an undertaking 
would a generalization of Replica Exchange to allow for lambda swaps be?

Thanks for your time --

Matt

-- 
Matt Wyczalkowski
Doctoral Candidate, Biomedical Engineering
Pappu Lab: http://lima.wustl.edu
Washington University in St. Louis
maw2 at cec.wustl.edu