This is used for analysis (see orientation of the z-axis). It is possible to specify the input geometry as a Z-Matrix.ĪTOMS \). However, you must not give different fragment types names that differ only by case: at various places in the program fragment type names are compared in a case-insensitive way Z-Matrix ¶ Errors may occur if you are sloppy in this respect. Since (to be discussed below) the name of the fragment type as it is defined under atoms (explicitly with the adf.f=option, or implicitly as the name of the atom type) might also directly indicate the fragment file, the specification of fragment types is in principle case-sensitive. Exceptions are the names of files and directories. Note: Input items are generally case insensitive. (The numbering |n is then added automatically by the program, by counting the number of times that this single-atom fragment type occurs in the list of atoms). When adf.f=fragment is omitted altogether, the fragment type is taken to be the atom type that was specified earlier on the same line. The numbering suffix |n is not required if there is only one fragment of that type. The integer n, after the pipe |, counts the individual fragments of that type. The fragment name must be of the form fragtype|n, where fragtype is the name of one of the types of fragments in the molecule. Specifies that the atom belongs to a particular fragment.
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