[gmx-developers] VCM groups

[Tsjerk Wassenaar]

Right, after solving the merge conflicts and all that, check for updates
again... :) Thanks for the prompt reply.

Groetjes,

Tsjerk

On Thu, Jan 18, 2018 at 11:31 AM, Berk Hess <hess at kth.se> wrote:

> 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.
>
>
>
>
>
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-- 
Tsjerk A. Wassenaar, Ph.D.
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