[gmx-developers] replica exchange

[servaas michielssens]

Dear,

I have a question about the repl_ex.c file in gromacs-3.3.2, in the function replica_exchange( ) gmx_sum is called (line 10 in this function). If I understood this correctly this function calculates the sum of the potential energy on all nodes. I don't understand why this function is called, why do you need the sum of the potential energies of all the replica. Or is this just something to check that everything is still ok on all the nodes?


kind regards,


servaas
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