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13.3 MERGE CG — Conformation File Manipulations

13.3.1 Syntax

       MERGE CG repeat(IN unit [[int]:[int]]) OUT unit
                                                    [       {MAIN} ]
                [SELEct atom-selection END] [TITLE] [ FIRST {COMP} ]
                                                    [       {unit} ]

If the TITLE option is used, then a title must follow this command.

13.3.2 Function

The MERGE CG command reads a set of conformation files and writes a selected subset of the conformations to a single file. It is possible to change the initial title of the file, the reference coordinate set, and the atoms stored. See Conformation File, for details on the contents of the file.

The conformation file to be read are specified using the IN operands. Each IN operand consists of the Fortran unit where the file is to be read followed by an optional specification of the range of conformations to be read. The specification gives the starting and final conformation number. If either number is omitted, the program assumes either the beginning or the end of conformation file, as appropriate.

The conformation file to be written is specified by its Fortran unit number using the keyword OUT. You can change the opening title in the file by specifying the TITLE keyword, and following the command by a title.

The reference coordinate set for the output conformation file can be changed by using the FIRST option. You can change it to the current coordinate set (use MAIN keyword), the comparison coordinate set (use COMP keyword), or the reference coordinate set from one of the input files (use its unit number after FIRST).

By using the atom selection, one can eliminate atoms from the conformations. Only the selected atoms are written to the merged file. By default, all atoms are selected.