[CP2K-user] [CP2K:19658] QM/MM: MM ELECTROSTATIC POTENTIAL
JayLIN
zlin869 at aucklanduni.ac.nz
Wed Dec 13 10:49:46 UTC 2023
Dear CP2K Developers and Users,
I am encountering difficulties in comprehending the potential file through
the &INP\FORCE_EVAL\QMMM\PRINT\POTENTIAL. In the simulation, the QM system
comprises a molecule with 53 atoms, while the MM system includes two Cl-
ions and 3030 water atoms.
Due to its size, the file cannot be uploaded in its entirety. Therefore, a
portion of the results has been abstracted and is presented below:
-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.
Regards
Jay
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