| ATOM NUMBER nn IS ILL DEFINED | ||
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Appendix C. Error Messages |  |
| ATOM NUMBER nn IS ILL DEFINED | ||
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Appendix C. Error Messages | |
ATOM NUMBER nn IS ILL DEFINED
The rules for definition of atom connectivity are:
Atom 2 must be connected to atom 1 (default - no override)
Atom 3 must be connected to atom 1 or 2, and make an angle with 2 or 1.
All other atoms must be defined in terms of already-defined atoms: these atoms must all be different. Thus atom 9 might be connected to atom 5, make an angle with atom 6, and have a dihedral with atom 7. If the dihedral was with atom 5, then the geometry definition would be faulty.
If any of these rules are broken, a fatal error message is printed and the calculation stopped.
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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| Appendix C. Error Messages |  |
ATOMS mm AND nn ARE SEPARATED BY nn.nnnn ANGSTROMS |