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

David Mobley dmobley at gmail.com
Fri Nov 2 17:19:07 CET 2007


> There is nearly no difference between the two as far as the replica
> stuff is concerned.
> It will be more work to (correctly) extract the foreign lambda energy
> than it is to modify
> the actual exchange criterion. Erik did some work on foreign lambda
> calculations,
> but I don't know what the status of that is.
> I guess the head branch would be the better option, especially if you
> want to run
> each replica over multiple cpu's.

Maybe Erik can weigh in on whether this is "for sure", but my
understanding is that he's almost done with the "foreign lambda"
implementation (he indicated having a testable version over this
coming weekend).


> Berk.
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