[CP2K-user] [CP2K:19657] QM/MM: MM ELECTROSTATIC POTENTIAL

JayLIN zlin869 at aucklanduni.ac.nz
Wed Dec 13 10:44:36 UTC 2023


Dear CP2K Developers and Users,

I have troubles to understanding the Potential file using 
&INP\FORCE_EVAL\QMMM\ PRINT\POTENTIAL. In the simulation, the molecule 
containing 53 atoms is in the QM system. Two Cl- and  3030 water atoms are 
in the MM system. 

As the file is too big to be uploaded, a part of the outcome is abstracted 
as following
-Quickstep-
QM/MM: MM ELECTROSTATIC POTENTIAL
   53    0.000000    0.000000    0.000000
  256    0.295270    0.000000    0.000000
  256    0.000000    0.295270    0.000000
  256    0.000000    0.000000    0.295270
   44    0.000000   37.599934   35.746505   40.653577
    6    0.000000   36.971990   34.585665   33.861619
    6    0.000000   41.499505   36.845044   34.765239
    6    0.000000   36.947375   39.678401   35.075814
    6    0.000000   40.069158   35.527173   30.543098
    6    0.000000   40.344999   40.131660   31.673551
    6    0.000000   36.264758   38.107267   30.767456
    6    0.000000   39.820945   34.184126   43.710315
    6    0.000000   41.253556   35.914466   42.320159
    6    0.000000   40.606950   38.462765   42.339338
    6    0.000000   38.181430   39.299040   43.297525
    6    0.000000   36.584598   37.489806   44.448309
    6    0.000000   37.347622   34.968143   44.655165
    6    0.000000   40.586578   31.461965   44.204636
    6    0.000000   37.470224   42.109717   43.557876
    6    0.000000   37.106658   43.249332   40.860206
    6    0.000000   39.211750   43.665749   45.256819
    8    0.000000   37.509093   32.040917   39.059433
    8    0.000000   33.737230   35.416427   39.397535
    1    0.000000   37.652977   32.627685   34.027565
    1    0.000000   34.958180   34.458945   34.431794
    1    0.000000   42.711516   38.091411   35.909144
    1    0.000000   42.515645   35.044938   34.924767
    1    0.000000   34.991626   39.936345   35.506933
    1    0.000000   37.687185   41.544541   35.981929
    1    0.000000   40.399850   35.952777   28.493073
    1    0.000000   40.975328   33.770936   30.737080
    1    0.000000   41.313905   41.581869   32.798639
    1    0.000000   40.590595   40.547274   29.731278
    1    0.000000   36.609216   38.728410   28.927301
    1    0.000000   34.171890   38.202031   31.053059
    1    0.000000   43.072090   35.256453   41.489806
    1    0.000000   41.974381   39.890121   41.470952
    1    0.000000   34.876838   37.763924   45.340016
    1    0.000000   36.096624   33.609784   45.767216
    1    0.000000   39.349474   30.371572   45.521822
    1    0.000000   42.470749   31.406039   44.942322
    1    0.000000   40.639400   30.091358   42.629053
    1    0.000000   35.724558   42.124810   44.462424
    1    0.000000   35.713366   42.231743   39.714451
    1    0.000000   38.883774   43.386392   39.842290
    1    0.000000   36.259737   45.119583   41.113244
    1    0.000000   41.001143   44.092063   44.645723
    1    0.000000   39.479714   42.638835   47.095973
    1    0.000000   38.188889   45.497688   45.655957
    1    0.000000   38.949461   31.359187   38.012646
    1    0.000000   37.211361   30.550469   40.083664
    1    0.000000   32.638884   36.819056   38.708424
    1    0.000000   32.516955   34.400497   40.521607
    7    0.000000   37.270006   35.497698   31.215492
    7    0.000000   41.388589   37.573283   32.036123
    7    0.000000   37.519307   40.017561   32.318949
   15    0.000000   38.285078   36.735176   36.406281
  0.33841E-01  0.34055E-01  0.34293E-01  0.34576E-01  0.34925E-01 
 0.35357E-01
  0.35892E-01  0.36547E-01  0.37341E-01  0.38278E-01  0.39324E-01 
 0.40430E-01
  0.41552E-01  0.42641E-01  0.43650E-01  0.44530E-01  0.45231E-01 
 0.45720E-01
  0.46015E-01  0.46147E-01  0.46149E-01  0.46052E-01  0.45889E-01 
 0.45690E-01
  0.45488E-01  0.45307E-01  0.45150E-01  0.45012E-01  0.44887E-01 
 0.44771E-01
  0.44659E-01  0.44547E-01  0.44430E-01  0.44307E-01  0.44195E-01 
 0.44116E-01
  0.44088E-01  0.44134E-01  0.44275E-01  0.44530E-01  0.44921E-01 
 0.45457E-01
  0.46096E-01  0.46784E-01  0.47468E-01  0.48094E-01  0.48609E-01 
 0.48958E-01
  0.49088E-01  0.48962E-01  0.48611E-01  0.48081E-01  0.47420E-01 
 0.46676E-01
  0.45896E-01  0.45126E-01  0.44415E-01  0.43799E-01  0.43271E-01 
 0.42814E-01
  0.42410E-01  0.42042E-01  0.41693E-01  0.41346E-01  0.40982E-01 
 0.40589E-01
  0.40168E-01  0.39725E-01  0.39267E-01  0.38800E-01  0.38328E-01 
 0.37859E-01
  0.37398E-01  0.36950E-01  0.36515E-01  0.36093E-01  0.35684E-01 
 0.35286E-01
  0.34900E-01  0.34524E-01  0.34158E-01  0.33801E-01  0.33455E-01 
 0.33119E-01
  0.32794E-01  0.32482E-01  0.32182E-01  0.31895E-01  0.31623E-01 
 0.31365E-01
  0.31122E-01  0.30894E-01  0.30680E-01  0.30482E-01  0.30298E-01 
 0.30128E-01
  0.29974E-01  0.29834E-01  0.29709E-01  0.29598E-01  0.29502E-01 
 0.29419E-01
  0.29351E-01  0.29296E-01  0.29255E-01  0.29227E-01  0.29211E-01 
 0.29208E-01
  0.29215E-01  0.29233E-01  0.29261E-01  0.29299E-01  0.29344E-01 
 0.29397E-01
  0.29457E-01  0.29522E-01  0.29591E-01  0.29663E-01  0.29736E-01 
 0.29810E-01
  0.29884E-01  0.29955E-01  0.30023E-01  0.30086E-01  0.30142E-01 
 0.30190E-01
  0.30229E-01  0.30257E-01  0.30272E-01  0.30272E-01  0.30258E-01 
 0.30226E-01
  0.30177E-01  0.30107E-01  0.30017E-01  0.29905E-01  0.29768E-01 
 0.29607E-01
  0.29421E-01  0.29208E-01  0.28968E-01  0.28702E-01  0.28407E-01 
 0.28085E-01
  0.27733E-01  0.27352E-01  0.26942E-01  0.26505E-01  0.26041E-01 
 0.25552E-01
  0.25038E-01  0.24500E-01  0.23939E-01  0.23357E-01  0.22756E-01 
 0.22139E-01
  0.21511E-01  0.20874E-01  0.20231E-01  0.19587E-01  0.18944E-01 
 0.18307E-01
  0.17680E-01  0.17068E-01  0.16477E-01  0.15912E-01  0.15378E-01 
 0.14881E-01
  0.14427E-01  0.14020E-01  0.13663E-01  0.13361E-01  0.13117E-01 
 0.12933E-01
  0.12813E-01  0.12760E-01  0.12777E-01  0.12865E-01  0.13022E-01 
 0.13245E-01
  0.13531E-01  0.13876E-01  0.14277E-01  0.14730E-01  0.15231E-01 
 0.15777E-01
  0.16363E-01  0.16984E-01  0.17637E-01  0.18317E-01  0.19020E-01 
 0.19741E-01
  0.20477E-01  0.21222E-01  0.21970E-01  0.22712E-01  0.23441E-01 
 0.24149E-01
  0.24827E-01  0.25469E-01  0.26067E-01  0.26617E-01  0.27136E-01 
 0.27645E-01
  0.28163E-01  0.28711E-01  0.29311E-01  0.29982E-01  0.30744E-01 
 0.31612E-01
  0.32563E-01  0.33568E-01  0.34598E-01  0.35623E-01  0.36615E-01 
 0.37543E-01
  0.38378E-01  0.39097E-01  0.39703E-01  0.40208E-01  0.40620E-01 
 0.40951E-01
  0.41211E-01  0.41408E-01  0.41555E-01  0.41663E-01  0.41758E-01 
 0.41865E-01
  0.42013E-01  0.42229E-01  0.42541E-01  0.42975E-01  0.43559E-01 
 0.44304E-01
  0.45148E-01  0.46015E-01  0.46826E-01  0.47504E-01  0.47971E-01 
 0.48147E-01
  0.47956E-01  0.47351E-01  0.46414E-01  0.45259E-01  0.44000E-01 
 0.42750E-01
  0.41618E-01  0.40713E-01  0.40143E-01  0.39990E-01  0.40233E-01 
 0.40823E-01
  0.41706E-01  0.42830E-01  0.44142E-01  0.45583E-01
.........
########
 For "44    0.000000   37.599934   35.746505   40.653577",
What do "  0.000000   37.599934   35.746505   40.653577" represent 
respectively? I checked the xyz file, and the coordination in the xyz is 
not identical to  "37.599934   35.746505   40.653577".

Additionally, what do " 0.33841E-01  0.34055E-01  0.34293E-01  0.34576E-01 
 0.34925E-01  0.35357E-01 ......"  represent?

Thank you for any assistance and suggestions. 

Jay


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