Dear CP2K Developers and Users,<br /><div><br /></div><div>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. <br /><br />As the file is too big to be uploaded, a part of the outcome is abstracted as following<br />-Quickstep-</div>QM/MM: MM ELECTROSTATIC POTENTIAL<br /> 53 0.000000 0.000000 0.000000<br /> 256 0.295270 0.000000 0.000000<br /> 256 0.000000 0.295270 0.000000<br /> 256 0.000000 0.000000 0.295270<br /> 44 0.000000 37.599934 35.746505 40.653577<br /> 6 0.000000 36.971990 34.585665 33.861619<br /> 6 0.000000 41.499505 36.845044 34.765239<br /> 6 0.000000 36.947375 39.678401 35.075814<br /> 6 0.000000 40.069158 35.527173 30.543098<br /> 6 0.000000 40.344999 40.131660 31.673551<br /> 6 0.000000 36.264758 38.107267 30.767456<br /> 6 0.000000 39.820945 34.184126 43.710315<br /> 6 0.000000 41.253556 35.914466 42.320159<br /> 6 0.000000 40.606950 38.462765 42.339338<br /> 6 0.000000 38.181430 39.299040 43.297525<br /> 6 0.000000 36.584598 37.489806 44.448309<br /> 6 0.000000 37.347622 34.968143 44.655165<br /> 6 0.000000 40.586578 31.461965 44.204636<br /> 6 0.000000 37.470224 42.109717 43.557876<br /> 6 0.000000 37.106658 43.249332 40.860206<br /> 6 0.000000 39.211750 43.665749 45.256819<br /> 8 0.000000 37.509093 32.040917 39.059433<br /> 8 0.000000 33.737230 35.416427 39.397535<br /> 1 0.000000 37.652977 32.627685 34.027565<br /> 1 0.000000 34.958180 34.458945 34.431794<br /> 1 0.000000 42.711516 38.091411 35.909144<br /> 1 0.000000 42.515645 35.044938 34.924767<br /> 1 0.000000 34.991626 39.936345 35.506933<br /> 1 0.000000 37.687185 41.544541 35.981929<br /> 1 0.000000 40.399850 35.952777 28.493073<br /> 1 0.000000 40.975328 33.770936 30.737080<br /> 1 0.000000 41.313905 41.581869 32.798639<br /> 1 0.000000 40.590595 40.547274 29.731278<br /> 1 0.000000 36.609216 38.728410 28.927301<br /> 1 0.000000 34.171890 38.202031 31.053059<br /> 1 0.000000 43.072090 35.256453 41.489806<br /> 1 0.000000 41.974381 39.890121 41.470952<br /> 1 0.000000 34.876838 37.763924 45.340016<br /> 1 0.000000 36.096624 33.609784 45.767216<br /> 1 0.000000 39.349474 30.371572 45.521822<br /> 1 0.000000 42.470749 31.406039 44.942322<br /> 1 0.000000 40.639400 30.091358 42.629053<br /> 1 0.000000 35.724558 42.124810 44.462424<br /> 1 0.000000 35.713366 42.231743 39.714451<br /> 1 0.000000 38.883774 43.386392 39.842290<br /> 1 0.000000 36.259737 45.119583 41.113244<br /> 1 0.000000 41.001143 44.092063 44.645723<br /> 1 0.000000 39.479714 42.638835 47.095973<br /> 1 0.000000 38.188889 45.497688 45.655957<br /> 1 0.000000 38.949461 31.359187 38.012646<br /> 1 0.000000 37.211361 30.550469 40.083664<br /> 1 0.000000 32.638884 36.819056 38.708424<br /> 1 0.000000 32.516955 34.400497 40.521607<br /> 7 0.000000 37.270006 35.497698 31.215492<br /> 7 0.000000 41.388589 37.573283 32.036123<br /> 7 0.000000 37.519307 40.017561 32.318949<br /> 15 0.000000 38.285078 36.735176 36.406281<br /> 0.33841E-01 0.34055E-01 0.34293E-01 0.34576E-01 0.34925E-01 0.35357E-01<br /> 0.35892E-01 0.36547E-01 0.37341E-01 0.38278E-01 0.39324E-01 0.40430E-01<br /> 0.41552E-01 0.42641E-01 0.43650E-01 0.44530E-01 0.45231E-01 0.45720E-01<br /> 0.46015E-01 0.46147E-01 0.46149E-01 0.46052E-01 0.45889E-01 0.45690E-01<br /> 0.45488E-01 0.45307E-01 0.45150E-01 0.45012E-01 0.44887E-01 0.44771E-01<br /> 0.44659E-01 0.44547E-01 0.44430E-01 0.44307E-01 0.44195E-01 0.44116E-01<br /> 0.44088E-01 0.44134E-01 0.44275E-01 0.44530E-01 0.44921E-01 0.45457E-01<br /> 0.46096E-01 0.46784E-01 0.47468E-01 0.48094E-01 0.48609E-01 0.48958E-01<br /> 0.49088E-01 0.48962E-01 0.48611E-01 0.48081E-01 0.47420E-01 0.46676E-01<br /> 0.45896E-01 0.45126E-01 0.44415E-01 0.43799E-01 0.43271E-01 0.42814E-01<br /> 0.42410E-01 0.42042E-01 0.41693E-01 0.41346E-01 0.40982E-01 0.40589E-01<br /> 0.40168E-01 0.39725E-01 0.39267E-01 0.38800E-01 0.38328E-01 0.37859E-01<br /> 0.37398E-01 0.36950E-01 0.36515E-01 0.36093E-01 0.35684E-01 0.35286E-01<br /> 0.34900E-01 0.34524E-01 0.34158E-01 0.33801E-01 0.33455E-01 0.33119E-01<br /> 0.32794E-01 0.32482E-01 0.32182E-01 0.31895E-01 0.31623E-01 0.31365E-01<br /> 0.31122E-01 0.30894E-01 0.30680E-01 0.30482E-01 0.30298E-01 0.30128E-01<br /> 0.29974E-01 0.29834E-01 0.29709E-01 0.29598E-01 0.29502E-01 0.29419E-01<br /> 0.29351E-01 0.29296E-01 0.29255E-01 0.29227E-01 0.29211E-01 0.29208E-01<br /> 0.29215E-01 0.29233E-01 0.29261E-01 0.29299E-01 0.29344E-01 0.29397E-01<br /> 0.29457E-01 0.29522E-01 0.29591E-01 0.29663E-01 0.29736E-01 0.29810E-01<br /> 0.29884E-01 0.29955E-01 0.30023E-01 0.30086E-01 0.30142E-01 0.30190E-01<br /> 0.30229E-01 0.30257E-01 0.30272E-01 0.30272E-01 0.30258E-01 0.30226E-01<br /> 0.30177E-01 0.30107E-01 0.30017E-01 0.29905E-01 0.29768E-01 0.29607E-01<br /> 0.29421E-01 0.29208E-01 0.28968E-01 0.28702E-01 0.28407E-01 0.28085E-01<br /> 0.27733E-01 0.27352E-01 0.26942E-01 0.26505E-01 0.26041E-01 0.25552E-01<br /> 0.25038E-01 0.24500E-01 0.23939E-01 0.23357E-01 0.22756E-01 0.22139E-01<br /> 0.21511E-01 0.20874E-01 0.20231E-01 0.19587E-01 0.18944E-01 0.18307E-01<br /> 0.17680E-01 0.17068E-01 0.16477E-01 0.15912E-01 0.15378E-01 0.14881E-01<br /> 0.14427E-01 0.14020E-01 0.13663E-01 0.13361E-01 0.13117E-01 0.12933E-01<br /> 0.12813E-01 0.12760E-01 0.12777E-01 0.12865E-01 0.13022E-01 0.13245E-01<br /> 0.13531E-01 0.13876E-01 0.14277E-01 0.14730E-01 0.15231E-01 0.15777E-01<br /> 0.16363E-01 0.16984E-01 0.17637E-01 0.18317E-01 0.19020E-01 0.19741E-01<br /> 0.20477E-01 0.21222E-01 0.21970E-01 0.22712E-01 0.23441E-01 0.24149E-01<br /> 0.24827E-01 0.25469E-01 0.26067E-01 0.26617E-01 0.27136E-01 0.27645E-01<br /> 0.28163E-01 0.28711E-01 0.29311E-01 0.29982E-01 0.30744E-01 0.31612E-01<br /> 0.32563E-01 0.33568E-01 0.34598E-01 0.35623E-01 0.36615E-01 0.37543E-01<br /> 0.38378E-01 0.39097E-01 0.39703E-01 0.40208E-01 0.40620E-01 0.40951E-01<br /> 0.41211E-01 0.41408E-01 0.41555E-01 0.41663E-01 0.41758E-01 0.41865E-01<br /> 0.42013E-01 0.42229E-01 0.42541E-01 0.42975E-01 0.43559E-01 0.44304E-01<br /> 0.45148E-01 0.46015E-01 0.46826E-01 0.47504E-01 0.47971E-01 0.48147E-01<br /> 0.47956E-01 0.47351E-01 0.46414E-01 0.45259E-01 0.44000E-01 0.42750E-01<br /> 0.41618E-01 0.40713E-01 0.40143E-01 0.39990E-01 0.40233E-01 0.40823E-01<br /> 0.41706E-01 0.42830E-01 0.44142E-01 0.45583E-01<br />.........<br />########<br /> For "44 0.000000 37.599934 35.746505 40.653577",<br />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".<br /><br />Additionally, what do "
0.33841E-01 0.34055E-01 0.34293E-01 0.34576E-01 0.34925E-01 0.35357E-01 ......"
represent?<br /><br />Thank you for any assistance and suggestions. <br /><br />Jay<br /><br /><br />
<p></p>
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