[gmx-developers] (no subject)

[David van der Spoel]

On 2013-11-08 06:21, Tianwu Zang wrote:
> 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!

you need to register an account, then push the update button.

>
> Best,
> Mark
>
>
> On Thu, Nov 7, 2013 at 1:17 AM, David van der Spoel
> <spoel at xray.bmc.uu.se <mailto: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
>     <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
>     <tel:%2B46184714205>.
>     spoel at xray.bmc.uu.se <mailto:spoel at xray.bmc.uu.se>
>     http://folding.bmc.uu.se
>     --
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>
>
>


-- 
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