Definitions of Variables

record 1

header 		 a80 		 title line

record 2

levcfg 		 integer 		 CONFIG file key. See table 4.5for permitted values

imcon 		 integer 		 Periodic boundary key. See table4.6 for permitted values

record 3 		 		 omitted if imcon = 0

cell(1)		 real 		 x component of $a$ cell vector

cell(2)		 real 		 y component of $a$ cell vector

cell(3)		 real 		 z component of $a$ cell vector

record 4 		 		 omitted if imcon = 0

cell(4)		 real 		 x component of $b$ cell vector

cell(5)		 real 		 y component of $b$ cell vector

cell(6)		 real 		 z component of $b$ cell vector

record 5 		 		 omitted if imcon = 0

cell(7)		 real 		 x component of $c$ cell vector

cell(8)		 real 		 y component of $c$ cell vector

cell(9)		 real 		 z component of $c$ cell vector

Subsequent records consists of blocks of between 2 and 4 records depending on the value of the levcfg variable. Each block refers to one atom. The atoms must be listed sequentially in order of increasing index. Within each block the data are as follows:

record i

atmnam 		a8 		 atom name.

index 		 integer 		 atom index  

atmnum 		 integer 		 atomic number 

record ii

xxx 		 real 		 x coordinate

yyy 		 real 		 y coordinate

zzz 		 real 		 z coordinate

record iii 		 		 included only if levcfg $>0$

vxx 		 real 		 x component of velocity

vyy 		 real 		 y component of velocity

vzz 		 real 		 x component of velocity

record iv				 included only if levcfg $>1$

fxx 		 real 		 x component of force

fyy 		 real 		 y component of force

fzz 		 real 		 z component of force

Note that on record i only the atom name is mandatory, any other items are not read by DL_POLY_2 but may be added to aid alternative uses of the file, for example the DL_POLY_2 Graphical User Interface [9].