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

Matt Wyczalkowski maw2 at cec.wustl.edu
Thu Nov 1 22:06:33 CET 2007


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

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