[gmx-developers] modifying replica exchange to allow Hamiltonian exchanges

Luca Bellucci lcbllcc at gmail.com
Sat Feb 26 11:48:56 CET 2011

Dear all,
I performed Hamiltonian replica exchange with gromacs 4.5.3
using the FEP module and the capabilty of repl_ex.c routine 
to recognize  lambda values as replica exchange quantities.
I run some tests and they seems to work fine, however, I do not find any
documentation about it.

Since it seems that this capability is under development, I have 
some "uncertainty" in using it and I am not completely sure of 
its "reliability".
I would like to take this opportunity to submit some questions:
Can I use this capability for production run?
Where can I find more info?

Thank you

> This has been added in a branch, and the plan is for this functionality to
> be included in the next Gromacs release.  We can discuss whether it would
> be useful for specific individual to use this test code right now, or
> whether it may be best to wait until there has been a chance for it to be
> tested more.  There area a number of other free energy changes included in
> this code as well.

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