[gmx-developers] VCM groups
hess at kth.se
Thu Jan 18 11:31:57 CET 2018
This is a bug. I filed a redmine issue:
https://redmine.gromacs.org/issues/2381 and uploaded a fix for 2018.1.
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);
> Tsjerk A. Wassenaar, Ph.D.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-developers