The FIELD file contains the force field information defining the nature of the molecular forces. It is read by the subroutine SYSDEF. Excerpts from a force field file are shown below. The example is 5-azauracil.
DL_POLY TEST CASE azauracil
units ev
molecular types 2
azauracil+
multipole
nummols 96
atoms 11
NI 14.007 0.00 1
4
-0.495104
-0.001568 -0.158410 0.013091
-0.459413 0.018431 -0.035157 0.425186 -0.002068
0.032228 0.664233 -0.130477 -0.013206 0.245208 2.059576 0.109874
-0.287987 -0.054286 -0.290048 -0.887905 -0.346797 0.070680 -0.105214
0.418582 -2.343179
NI 14.007 0.00 1
4
-0.608897
0.018043 0.051003 -0.098955
-0.204276 -0.038276 0.039801 0.041331 0.096621
-0.035699 -0.202148 0.109761 -0.163215 -0.050993 2.800004 -0.016288
-1.130707 -0.159565 0.055705 0.353922 -0.056397 0.058125 -0.131937
-0.876265 2.423670
........ 9 more atoms
rigid units 1
11 1 2 3 4 5 6 7 8 9 10 11
mulaxes molaxes
1 3 6 2 3 6 2 3 1
finish
azauracil-
multipole
nummols 96
atoms 11
NI 14.007 0.00 1
4
-0.495104
-0.001568 -0.158410 0.013091
-0.459413 0.018431 -0.035157 0.425186 -0.002068
0.032228 0.664233 -0.130477 -0.013206 0.245208 2.059576 0.109874
-0.287987 -0.054286 -0.290048 -0.887905 -0.346797 0.070680 -0.105214
0.418582 -2.343179
........ 10 more atoms
rigid units 1
11 1 2 3 4 5 6 7 8 9 10 11
mulaxes molaxes
1 3 6 2 3 6 2 3 -1
finish
vdw 15
CA CA buck 3832.1 0.277778 25.287
CA HY buck 689.5 0.272480 5.979
CA HP buck 446.9 0.242131 2.374
CA NI buck 3179.5 0.271003 19.007
CA OX buck 3022.8 0.264550 17.160
HY HY buck 124.1 0.267380 1.414
HY HP buck 80.4 0.238095 0.561
HY NI buck 572.1 0.265957 4.494
HY OX buck 543.9 0.259740 4.057
HP HP buck 52.1 0.214592 0.223
HP NI buck 370.8 0.236967 1.784
OX HP buck 352.6 0.232019 1.611
NI NI buck 2638.0 0.264550 14.286
NI OX buck 2508.0 0.258398 12.898
OX OX buck 2384.5 0.252525 11.645
close