bug fix - randomly outputing misordered coord files

GOMC-WSU / MoSDeF-dihedral-fit

MoSDeF-dihedral-fit: A simple software package to fit dihedrals via the MoSDeF software

MIT License

3 stars 5 forks source link

bug fix - randomly outputing misordered coord files #132

Closed bc118 closed 1 month ago

bc118 commented 1 month ago

bug fix - randomly outputing misordered coord files because elements names not atom names used in the xyz files that were used to create the coor file.