[gmx-developers] VCM groups

[Berk Hess]

Hi,

This is a bug. I filed a redmine issue: 
https://redmine.gromacs.org/issues/2381 and uploaded a fix for 2018.1.

Cheers,

Berk

On 2018-01-18 11:28, Tsjerk Wassenaar wrote:
>
> Hey :)
>
> In GMX2018 in mdatoms.cpp the VCM group array is only set if the 
> number of VCM groups (in the mdp file) is larger than 1, whereas 
> before the criterion was being larger than 0. This broke a patch of 
> mine (rototranslational constraints). Since 
> mtop.groups.grps[egcVMC].nr still excludes a possible rest group, I 
> wonder also if this is correct for linear COMM with one group defined, 
> which does not span the entire system. I haven't tested this yet. But, 
> the question I have is: what is the (possible) adverse effect of 
> changing this back to > 0 ?
>
> line 92:
>
>     md->bVCMgrps = (mtop.groups.grps[egcVCM].nr > 0);
>
> Thanks,
>
> Tsjerk
>
> -- 
> Tsjerk A. Wassenaar, Ph.D.
>
>
>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20180118/5eb992b6/attachment-0001.html>