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

David van der Spoel spoel at xray.bmc.uu.se
Thu Nov 7 08:17:59 CET 2013

On 2013-11-07 00:09, Tianwu Zang wrote:
> 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].
Redmine issue created.

Could you please upload example files?

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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