<div dir="ltr"><br clear="all"><div>Hey :)</div><div><br></div><div>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 ?</div><div><br></div><div>line 92:</div><div><br></div> md->bVCMgrps = (mtop.groups.grps[egcVCM].nr > 0);<div><br></div><div>Thanks,</div><div><br></div><div>Tsjerk</div><div><br></div><div>-- <br><div class="gmail_signature">Tsjerk A. Wassenaar, Ph.D.<br><br></div>
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