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

[Ilja Khavrutskii]

Hi,

I would like to add a simple functionality for FEP/TI calculations
within GROMACS that would use replica exchange routines to do
exchanges between different lambda values. I have this implemented at
present via an external perl script, but that is not very efficient
due to I/O considerations and the need to restart the simulations
following the exchanges.

Can someone point out if this capability already exists and if not
what would be the best place to start digging into the relevant code
portions?

Thank you,

-Ilja