[gmx-developers] VCM groups

Tsjerk Wassenaar tsjerkw at gmail.com
Thu Jan 18 11:28:53 CET 2018

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.
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