writeFile

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Purpose

The writeFile command is used to write a data file so that it can be read by subsequent Discover or Insight runs (e.g., a coordinate snapshot to an archive file).

Syntax

writeFile filetype ?keyword = value?...


Keyword    Values             Default	         Meaning


filetype  molec*ular_system  molecular_system   Specify the type of file(s) to 
          arc*hive                              write data to. One of these 
          coord*inate                           values must be the first 
            or car                              argument after writeFile, since 
          dynamics_restart                      the filetype is specified 
          forcef*ield                           by a positional argument.

binary    Boolean            false              Write the binary form of the
                                                file. Currently available only 
                                                for the forcefield filetype
                                                (which must be binary).

file*name string           run_name.extension   Specify name of file to write 
                                                to. Default is 
                                                run_name.extension, where 
                                                extension is the extension 
                                                appropriate to the file (see 
                                                below).

frame     integer            1                  For an archive file, specify 
                                                which frame to write. If the 
						value is zero, writeFile 
						appends to the end of the 
                                                archive file.

Description

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The writeFile command writes data to a particular file. If the filename parameter is not specified, the filenames used depend on the filetype parameter and are as follows:

archive

run_name.arc

coordinate

run_name.car

molecular_system

run_name.car and run_name.mdf

dynamics_restart

run_name.xdyn

(In the above file types, run_name is your name for the calculation.)

forcefield

$FORCEFIELD.xfrc (with binary option), where $FORCEFIELD is the value of the $FORCEFIELD environment variable.

Note--If the filename parameter is given without an extension, the appropriate extension is added.

The dynamics_restart file contains data needed to restart a dynamics run.

Example 1

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writeFile archive frame = 3

Write the third frame of the archive file run_name.arc.

Example 2

writeFile molecular_system filename = test

Write the molecular data and coordinate files test.mdf and test.car.

Example 3

writeFile forcefield +binary filename = cff91

Write the binary forcefield file cff91.xfrc. The binary file is read faster by Discover.

Example 4

writeFile car file = test1

Write the coordinate file test1.car.

Example 5

writeFile dynamics_restart filename = crn.restart

Write the dynamics restart file crn.restart.

Main access page

Advanced-Use access

readFile command.

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