MOLE

The aim of this directive is to set up a neighbour list to define which pairs of atoms will form part of a rigid unit. Atoms are considered to be neighbours if they are in the same molecule (defined by the molecule number in the basis species input) and if additional conditions defined by sub-directives given below are met. No potential will be applied between neighbours. Intermolecular potentials will be used

(1) Within the same molecule between species which are not defined to be neighbours. Normally this should not be used.

(2) Between different molecules with different molecule numbers.

(3) Between an atom in a molecule and a atom with a molecule number of zero, which will be a free ion.

CUTMOL

is the cutoff in Å used to limit intramolecular interactions. The default is CUTPOT input on the CUTO directive.

NEBOUR

An integer giving the maximum number of intramolecular bonds between species in the neighbour list. The value should be large enough to cover the whole molecule.

This sub-directive instructs the program to read in nearest neighbour cutoffs between intramolecular species until terminated by an ENDS directive. The format of the subsequent records is

Card format	A A	A A	F
	LABELA	LABELB	BONDCUT
Card format	A
	ENDS

Where

LABELA,LABELB

are species labels in the usual format.

BONDCUT

is the cutoff in Å between two species of the given type for the species to be treated as nearest neighbours within a molecule.

The ENDS directive returns control to the main menu of sub-directives.

This directive is redundant in DMAREL

Printed output

START OF NEIGHBOUR LIST PROCESSING

CUTOFF FOR INTRAMOLECULAR INTERACTIONS SEARCH = CUTMOL

NEIGHBOUR LIST WILL BE SET UP OUT TO NEBOUR NEIGHBOURS

THERE ARE i NEAREST NEIGHBOUR CUTOFFS (IN ANGSTROMS)

SPECIES TYPES		CUTOFF
LABELI	LABELJ	BONDCUT

LIST OF NEIGHBOURS

i j

are the index of the basis species after sorting.

LABELI LABELJ

are species labels.

nmole

is the molecule number as input in BASI section.

la lb lc

give the number of lattice vector translations needed to be applied to the species j to bring it within the cutoff from species i.

nbur

gives the minimum number of species between i and j moving along bonds. In other words, i and j are nburth neighbours.

r

gives the distance between the species in Angstroms.

Error messages

ERROR - POTENTIAL INFORMATION MUST BE READ IN BEFORE TWO BODY BONDS

ERROR - TWO BODY BONDS MUST BE INPUT BEFORE THREE OR FOUR BODY BONDS

ERROR - IN ABOVE LINE AN INVALID SPECIES LABEL WAS GIVEN ON A MOLECULE CUTOFF DIRECTIVE

ERROR - THE CUTOFF BETWEEN THE ABOVE TWO SPECIES IS DUPLICATED

ERROR - MAXIMUM OF MAXBOND BOND CUTOFFS PERMITTED

ERROR, INSUFFICIENT MEMORY TO GENERATE NEIGHBOUR LIST, PROGRAM TERMINATING

ERROR IN TWOBIN,PROGRAM TERMINATING

UNIDENTIFIED MOLECULE KEYWORD KEYW PROGRAM TERMINATING

Example

MOLE
CUTM 10.0
NBUR 4
NNCU
P CORE OB CORE 2.0
P CORE OT CORE 2.0
ENDS
ENDS