MM_SYSTEM_EDIT


Function

MM_System_Edit contains procedures for changing the definition of a system.

Full details about the use of this module can be found in chapter 12 of the book A Practical Introduction to the Simulation of Molecular Systems.

Dependencies

Module Variables
CONSTANTS UNDEFINED
DEFINITIONS DP, FORCE_FIELD, MAX_RECORD_LENGTH, VERSION
FILES NEXT_UNIT
IO_UNITS OUTPUT
STATUS ERROR
ATOMS Most public items in the module.
MM_TERMS Most public items in the module.
SEQUENCE Most public items in the module.
SYMMETRY SYMMETRY_SUMMARY


Public Variables

None.

Public Procedures

There are two public subroutines in this module.

SubroutinePurpose
MM_SYSTEM_APPEND Join two systems together.
MM_SYSTEM_DELETE Delete some atoms of a system.


MM_SYSTEM_APPEND

Argument Type Intent Optional Purpose
FILE Character ( Len = * ) In No The name of the file containing the definition of the system that is to be appended to the existing one.
PRINT Logical In Yes A print flag.


Error Meaning
I/O Error in System File. There is a problem with the system file.
Invalid system file header. The force field and/or version number of the system file do not agree with those of the library.
I/O Error in Scratch File. There is a problem with the scratch file needed by the subroutine.




MM_SYSTEM_DELETE

Argument Type Intent Optional Purpose
QSELECT Logical(1:NATOMS) In No An atom selection array.
PRINT Logical In Yes A print flag.


Error Meaning
I/O Error in Scratch File. There is a problem with the scratch file needed by the subroutine.




Stability

Stable.



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