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The FIELD File

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



Subsections

W Smith 2003-05-12