6.14 Merge with another file
VEGA ZZ can merge the loaded molecule with one or more parts of another molecule. Choosing File -> Merge menu item, it's possible select the file to merge (source) with the molecule already in memory (target). Trough a dialog box, it's possible select the fields included in the source molecule that will be read to merge with the target:
The source and the target molecules must be
compatible to merge them, otherwise an error message is shown (they must
have the same number of atoms). It's possible to merge source and target
molecules with a different number of atoms, selecting an atom subset of the
target and checking Consider selected atom only. Obviously, the subset
target must be compatible with the source.
The All and None buttons are useful to check or uncheck all fields
at once. The Merge button performs the merge, and the Cancel
button aborts the operation without changes in the target molecule.
Not all merge fields are enabled because not all file formats contains all
information. The following table highlights the fields that can be merged for
each source file format:
Format | Elements | Atom names | Atom types | Atom charges | Residue names | Residue numbers | Chain IDs | Segments | Molecule IDs | Coordinates | Connectivity | Constraints |
Alchemy | ![]() |
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AMMP | ![]() |
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CAR (old/new) | ![]() |
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ChemSol | ![]() |
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CIF/mmCIF | ![]() |
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CML 1.0/2.0 | ![]() |
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Chem3D | ![]() |
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CPMD XYZ | ![]() |
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CRD | ![]() |
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CRT | ![]() |
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CSSR | ![]() |
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GAMESS | ![]() |
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Guassian input | ![]() |
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Gaussian output | ![]() |
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Gromos/Gromacs | ![]() |
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HyperChem | ![]() |
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IFF/RIFF 32/64 bit | ![]() |
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MDL Molfile | ![]() |
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MDL Extended Molfile | ![]() |
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Mol2 | ![]() |
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Mopac | ![]() |
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MSF (Quanta) | ![]() |
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PDB | ![]() |
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PDB 2.2 | ![]() |
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PDBA | ![]() |
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PDBF | ![]() |
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PDBQ | ![]() |
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PQR | ![]() |
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PQR XML | ![]() |
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QMC | ![]() |
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TINKER XYZ | ![]() |
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X-Plor PSF | ![]() |
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XYZ | ![]() |
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* The connectivity can be merged only if it's present in the file.
WARNING:
Isn't possible to merge molecules with a different number of atoms. If you want force the merge and the target atoms are more than source atoms, you can select a target atom subset and check Consider selected atom only.
If source and target have got the same number of atoms, but differences in the element position are detected, a warning message is shown, allowing to choose to continue or to abort the merge.