[gmx-developers] (no subject)

[Tianwu Zang]

Hi David,
Thanks for your reply. I don't know how to upload example files to the
redmine issue and when I tried to attach my files in the reply email, I
received a message saying that the size of attachment is too large and
needs authorization. Could you tell me how to add files to the redmine
issue page?
Thanks!

Best,
Mark


On Thu, Nov 7, 2013 at 1:17 AM, David van der Spoel <spoel at xray.bmc.uu.se>wrote:

> 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.
> http://redmine.gromacs.org/issues/1377
>
> 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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