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

Erik Lindahl lindahl at cbr.su.se
Fri Nov 2 20:58:20 CET 2007

Hi David,

On Nov 2, 2007, at 5:19 PM, David Mobley wrote:
>> 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).

Yes, I'll start to send this to David & John for testing, but in a  
week or so we should have code for other people to play with too.



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