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

[servaas michielssens]

Thanks, for your fast reply and for the code.
I had a look in the code but I can't find the swapping probability for hamiltonian replica exchange. I expected this in repl_ex.c but I can't find anything like it. I could not locate another function in md.c or mdrun.c to do the hamiltonion replica exchange. Could you help me al little further here were to look?



thanks! 

servaas


Date: Fri, 15 Feb 2008 11:56:16 +0100

Hi,

My own server is unfortunately down since it was hacked last week and  
we were anyway about to move from Joomla to Dekiwiki, but I've  
uploaded a copy to the ftp site. Have a look in

ftp://ftp.gromacs.org/pub/tmp/multilambda/

Not sure if it's useful for your stuff, and since I haven't gotten  
much feedback for it yet you shouldn't use it for production purposes  
without significant testing. You've been warned, have fun ;-)

Cheers,

ERik

Have a look at the
On Feb 15, 2008, at 11:22 AM, servaas michielssens wrote:

> 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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