File: make_delete.txt
Last modified: 27-sept-94

MAKE_DELETE

The MAKE_DELETE menu block is here to support your manual modeling of molecules either by allowing you to create or delete covalent BONDS (MAKE_BON, DELE_BON), manipulate the pair list (MAKE_PAIR, INIT_PAIR, PAIR_D_?) and on it based energy distance constrains (ENE_PAIR), create atoms in space (MAKE_ATO) and delete atoms included in the key 'active' (DELE_ACT).

MAKE_BON


> JOIN atom-num1  atom-num2

A covalent BOND between the last 2 PICKED atoms is formed.

MAKE_ATO


> make atom coordinate 3*real
> image color 222 select atom number natom end atom cross

MAKES an ATOM with the name X at the current image CENTER position and displays it as a CROSS.

MAKE_PAR


> make pair $2 $1
> define pair force force_pair pair dist 0.0 -
> select atom number #2 $1 end

MAKES a PAIR from the last 2 PICKED atoms and defines a distance constraint between them.

DELE_BON


> DELETE BOND atom-num1 atom-num2

A covalent BOND between the last 2 PICKED atoms can be DELETED or created (JOIN).

DELE_ACT


> delete atom select active end

DELETES current 'active' selection. You must confirm the deletion.

INIT_PAR


> make pair init

INITIALIZES the pair list by the setting pair counter to 0.

PAIR_D_?


> inquire PAIR_DIST "DISTANCE:"
> make pair atom-num1 atom-num2
> define pair force force_pair pair dist 0.0 -
> select atom number atom-num1 atom-num2 end

Asks for the target distance (PAIR_DIST) and MAKES a PAIR from the last 2 PICKED atoms and defines a distance constraint between them.