[gmx-developers] Re: distance_restraints for shell particle

hess at sbc.su.se hess at sbc.su.se
Thu Nov 12 12:11:09 CET 2009


In Gromacs 4 the distance restraint code was broken when applying
restraints to multiple molecules.
I have now fixed it for 4.0.6 and git master.

For 4.1 I might implement a "simple" bond type that does the same thing
(low,up1,up2) as distance restraints, but without the complex machinery
that is required for determining NMR quantities.


> Hi.
> since I have posted the question "Is it possible to make a
> distance_restrain
> of shell particle?" some time ago
> http://lists.gromacs.org/pipermail/gmx-developers/2009-October/003721.html
> there was no response. I just wondering is it due to the problem is not
> properly described or does not exist?
> Regarding the subject: the errors appear in gmx4.0.5 but not in gmx3.3.1
> which I also tried. However, in gmx3.3.1 there are other problems with
> polarizable simulations which seem to be solved in gmx4.0.5.
> Thanks
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