[gmx-developers] Gromacs 4.6.3: Problems in replica exchange: wrongly exchange if temperatures of replicas are not in ascent order

[Tianwu Zang]

Dear all,
I found that when doing replica exchange, serious problems will happen if
temperatures of replicas are not in ascent order. For example, the
temperature of replica 1 is 500K while the one in replica 2 is 300K,
then even if the exchange request is denied(as shown in the log file), two
copies are still exchanged.
I suggest to modify line 1258~1259:

if( destinations[i] != i)
  bAnyReplicaExchanged = TRUE;

into

if( destinations[i] != re->ind[i])
  bAnyReplicaExchanged = TRUE;

because if temperatures of replicas are not in ascent order, re->ind[i] is
not equal to i, while in line 978, destinations[i] are initialized as
re->ind[i].

-Mark
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