c CCLRC
Section 5.1
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 strictly mandatory, any other items are not read
by DL POLY 3 but may be added to aid alternative uses of the file, for example the DL POLY 3
Graphical User Interface[
Table 5.5: CONFIG File Key (record 2)
levcfg
meaning
0
coordinates included in file
1
coordinates and velocities included in file
2
coordinates, velocities and forces included in file
Table 5.6: Periodic Boundary Key (record2)
imcon
meaning
0
no periodic boundaries
1
cubic boundary conditions
2
orthorhombic boundary conditions
3
parallelepiped boundary conditions
6
x-y parallelogram boundary conditions with
no periodicity in the z direction
5.1.2.3
Further Comments on the CONFIG File
The CONFIG file has the same format as the output file REVCON (Section
from a previous run of DL POLY 3 (i.e. using the restart, restart noscale or restart scale
directives in the CONTROL file - above), the CONFIG file must be replaced by the REVCON file,
which is renamed as the CONFIG file. The copy macro in the execute sub-directory of DL POLY 3
does this for you.
5.1.3
The FIELD File
The FIELD file contains the force field information defining the nature of the molecular forces.
It is read by the subroutine read field. (It is also read by the subroutine scan field in the
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