[gmx-developers] next Gromacs release

[hess at sbc.su.se]

Hi,

Due to the molecular topology change for 4.0
posres now indexing into idef.iparams_posres iso idef.iparams.
This is required, because position restraints are the only
interactions with different parameters for each molecule.

Berk

> I found a new bug while attempting to fix bug 334 and submitted a new
> bugzilla (http://bugzilla.gromacs.org/show_bug.cgi?id=428). I'm not
> entirely sure this is a bug, or the way it's intended, but the t_ilist
> contains strange things when the a tpr file is generated with position
> restraints. I can easily make a fix for this in gmx_hbond.c, but that's
> not how to mend broken things if the error really is in grompp.
>
> To summarize, top->idef.il[F_POSRES] dereferences the wrong functypes.
> For my test system it dereferences LJ (SR):
>
>   (gdb) p top->idef.il[44].iatoms[0]
>   $31 = 0
> ...
>   (gdb) p top->idef.functype[0]
>   $36 = 31
>   (gdb) p interaction_function[31].longname
>   $37 = 0x5fa3ba "LJ (SR)"
>
> Is this really the way it should be?
>
> Erik
>
> Rossen Apostolov skrev:
>> To all developers,
>>
>> The new release of Gromacs is coming close. Before releasing the new
>> packages though, in the next couple of weeks until June 15:
>>
>> * everything in bugzilla should be cleared (David already started
>> exterminating :). If you see a bug that you can fix or help with,
>> please do so.
>> * if there are still any known issues, please file a bug asap or send
>> a patch.
>> * do not add any new features! Berk has some AmberFF stuff but apart
>> from that everything new should wait for the next release
>> * make sure that everything compiles without warnings on all platforms
>> that you have access to
>>
>> Hopefully all that will be done by the 15th and have a bug-free summer:)
>>
>> Cheers,
>> Rossen
>
>
> --
> -----------------------------------------------
> Erik Marklund, PhD student
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596,    75124 Uppsala, Sweden
> phone:    +46 18 471 4537        fax: +46 18 511 755
> erikm at xray.bmc.uu.se    http://folding.bmc.uu.se/
>
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