[gmx-users] modifying replica exchange

[Dongsheng Zhang]

Dear gmx developer,

I want to modify repl_ex.c for my system. I have read the source code.
There is one point I am not clear. In the function
replica_exchange( ...), all dynamical information of a system will be
exchanged between two replicas when exchanging two replicas is
implemented. It looks like there is no temperature exchange. Therefore,
the temperature for each node (use nodeid as a label) is fixed. I am not
quite understand why we need to sort replicas all the time in the
function init_replica_exchange(...) because nodeid can tell us the
temperature of a replica. Is it for coding convenience or is it
necessary to sort replicas every time when exchange replicas is
attempted? Thank you for your help!


Best wishes!



Dongsheng