reset

Jump to Examples; explanation of how commands are documented.

Purpose

The reset command is used to reread the molecular data files and forcefield. Its purpose is to permit a single Discover run to operate on different molecular systems. All information associated with the current molecular system (e.g., coordinates, energy expression) is lost with this command. However, the settings of command defaults (e.g., for dynamics) are unchanged.

Syntax

reset ?keyword = value?...


Keyword        Values     Default	     Meaning


coord*inate    string    run_name.car   Name of coordinate data file. If none 
   or car                               given, defaults to run_name.car.

topol*ogy      string    run_name.mdf   Name of molecular data file that
   or mdf                               defines connections, etc. If none
                                        given, defaults to run_name.mdf.

forcef*ield    string    $FORCEFIELD    Name of forcefield file. If none 
                                        given, defaults to value of the
                                        $FORCEFIELD environment variable.

Example 1

Jump to Syntax

reset topology = polyeth coordinate = polyeth

This example of the reset command resets the molecular data structures and reads the contents of polyeth.mdf and polyeth.car. The current forcefield is retained.

Example 2

reset topology = acenm coordinate = acenm1 \ 
 	 forcefield = cvff

This example of the reset command resets the molecular data structures, reads the contents of acenm.mdf and acenm1.car, and specifies to use the CVFF forcefield.

Main access page

Advanced-Use access.

List of BTCL commands readFile command restraint command