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

[servaas michielssens]

Hi,

I am planning to do a hamiltonian replica exchange simulation and I came acros this message. I am wondering what the status of this work is and if it is possible to obtain a copy of the code to do hamiltonain replica exchange. Or if not some suggestion on the best way to implement the extra energy evalution with a topoly on anonther node.


kind regards,

servaas


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.

Cheers,

Erik
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