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<div class="moz-cite-prefix">Hi,<br>
<br>
This is a bug. I filed a redmine issue:
<a class="moz-txt-link-freetext" href="https://redmine.gromacs.org/issues/2381">https://redmine.gromacs.org/issues/2381</a> and uploaded a fix for
2018.1.<br>
<br>
Cheers,<br>
<br>
Berk<br>
<br>
On 2018-01-18 11:28, Tsjerk Wassenaar wrote:<br>
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cite="mid:CABzE1SjYM-egGvj0oho0WmYdSo_tvjLJP2oS9LkGL_1tD1=+-A@mail.gmail.com">
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<div>Hey :)</div>
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<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>
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<div>line 92:</div>
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md->bVCMgrps = (mtop.groups.grps[egcVCM].nr > 0);
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<div>Thanks,</div>
<div><br>
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<div>Tsjerk</div>
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<div>-- <br>
<div class="gmail_signature">Tsjerk A. Wassenaar, Ph.D.<br>
<br>
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