diff --git a/src/reference/SingleDomainRMSD.cpp b/src/reference/SingleDomainRMSD.cpp index 28d21bb1e963da2953bcdb1f4d02d8374505ce8a..ec266b14371f335cf3b78496ebbbe3678ae42d2c 100644 --- a/src/reference/SingleDomainRMSD.cpp +++ b/src/reference/SingleDomainRMSD.cpp @@ -52,6 +52,9 @@ void SingleDomainRMSD::setReferenceAtoms( const std::vector<Vector>& conf, const double wa=0, wd=0; for(unsigned i=0; i<conf.size(); ++i) { wa+=align_in[i]; wd+=displace_in[i]; } + plumed_massert(wa>epsilon,"It looks like weights used for alignment are zero. Check your reference PDB file."); + plumed_massert(wd>epsilon,"It looks like weights used for displacement are zero. Check your reference PDB file."); + Vector center; for(unsigned i=0; i<conf.size(); ++i) { align[i]=align_in[i] / wa; displace[i]=displace_in[i] / wd;