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<DIV><FONT face=Arial size=2>Dear,</FONT></DIV>
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<DIV><FONT face=Arial size=2>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?</FONT></DIV>
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<DIV><FONT face=Arial size=2>kind regards,</FONT></DIV>
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<DIV><FONT face=Arial size=2>servaas</FONT></DIV></BODY></HTML>