<div dir="ltr">Dear all,<div>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,</div>
<div>then even if the exchange request is denied(as shown in the log file), two copies are still exchanged.</div><div>I suggest to modify line 1258~1259:</div><div><br></div><div>if( destinations[i] != i)</div><div> bAnyReplicaExchanged = TRUE;</div>
<div><br></div><div>into </div><div><br></div><div><div>if( destinations[i] != re->ind[i])</div><div> bAnyReplicaExchanged = TRUE;</div></div><div><br></div><div>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].</div>
<div><br></div><div>-Mark</div></div>