<div>Hello there - I am using CP2K to run a QM/MM simulation and my aim is get the forces on each QM particle (which I am able to extract) and the electrostatic potential on QM atoms due to MM part. I don't have any covalent bond at the QM/MM boundary so the only interaction is electrostatic. <br /></div><div><br /></div><div>Could someone help me how to get this information at each step of MD. I used POTENTIAL, QMMM.PGF and MM.POTENTIAL (which I believe is uni-dimensional) print flags, but results from all these are something I don't understand ... if these are the correct, can I get help understanding the structure of the output? What do those numbers and matrices mean?</div><div><br /></div><div>Thanks for your help in advance.</div><div>Nauman</div><div><br /></div><div><u>When I save the potential using the following flag:</u></div><div><br /></div><div> &POTENTIAL ! Controls the printing of the QMMM potential<br /> FILENAME QMMM.Potential<br /> &EACH<br /> MD 5<br /> &END<br /> &END</div><div><br /></div><div><u>The output I get is:</u></div><div><br /></div><div>-Quickstep-<br /> QM/MM: MM ELECTROSTATIC POTENTIAL<br /> 12 0.000000 0.000000 0.000000<br /> 80 0.354324 0.000000 0.000000<br /> 80 0.000000 0.354324 0.000000<br /> 80 0.000000 0.000000 0.354324<br /> 6 0.000000 15.974800 15.050724 15.893542<br /> 6 0.000000 16.407547 15.438118 13.389655<br /> 6 0.000000 13.692011 13.744923 16.706124<br /> 6 0.000000 14.818287 14.497034 11.596304<br /> 6 0.000000 11.976139 12.913444 14.946789<br /> 6 0.000000 12.571403 13.266822 12.338967<br /> 1 0.000000 17.395874 15.623311 17.242806<br /> 1 0.000000 18.100742 16.392429 12.773604<br /> 1 0.000000 13.699570 13.514376 18.733800<br /> 1 0.000000 15.266153 14.657661 9.612092<br /> 1 0.000000 10.245150 11.953463 15.443787<br /> 1 0.000000 11.231587 12.703684 10.906554<br /> 0.35743E-01 0.25099E-01 0.15042E-01 0.72032E-02 0.12215E-02 -0.37914E-02<br /> -0.79817E-02 -0.11346E-01 -0.13856E-01 -0.15509E-01 -0.16467E-01 -0.16929E-01<br /> -0.17262E-01 -0.17831E-01 -0.18877E-01 -0.20592E-01 -0.22969E-01 -0.25922E-01<br /> -0.29187E-01 -0.32454E-01 -0.35439E-01 -0.37883E-01 -0.39630E-01 -0.40564E-01<br /> -0.40634E-01 -0.39839E-01 -0.38290E-01 -0.36131E-01 -0.33511E-01 -0.30583E-01<br /> -0.27505E-01 -0.24427E-01 -0.21453E-01 -0.18662E-01 -0.16084E-01 -0.13731E-01<br /> -0.11617E-01 -0.97452E-02 -0.80949E-02 -0.66406E-02 -0.53660E-02 -0.42564E-02<br /> -0.32934E-02 -0.24586E-02 -0.17357E-02 -0.11099E-02 -0.56995E-03 -0.10553E-03<br /> 0.29354E-03 0.63665E-03 0.93043E-03 0.11808E-02 0.13936E-02 0.15744E-02<br /> 0.17269E-02 0.18546E-02 0.19607E-02 0.20484E-02 0.21200E-02 0.21772E-02<br /> 0.22221E-02 0.22565E-02 0.22816E-02 0.22985E-02 0.23085E-02 0.23124E-02<br /> 0.23110E-02 0.23051E-02 0.22953E-02 0.22821E-02 0.22661E-02 0.22475E-02<br /> 0.22269E-02 0.22046E-02 0.21807E-02 0.21557E-02 0.21295E-02 0.21025E-02<br /> 0.20749E-02 0.20469E-02<br /> 0.46816E-01 0.33934E-01 0.21701E-01 0.12191E-01 0.50555E-02 -0.72701E-03<br /> -0.54489E-02 -0.92743E-02 -0.12340E-01 -0.14785E-01 -0.16794E-01 -0.18528E-01<br /> -0.20173E-01 -0.21878E-01 -0.23645E-01 -0.25466E-01 -0.27303E-01 -0.29115E-01<br /> -0.30907E-01 -0.32673E-01 -0.34424E-01 -0.36156E-01 -0.37736E-01 -0.39003E-01<br /> -0.39727E-01 -0.39697E-01 -0.38866E-01 -0.37245E-01 -0.34957E-01 -0.32166E-01<br /> -0.29080E-01 -0.25907E-01 -0.22791E-01 -0.19847E-01 -0.17119E-01 -0.14636E-01<br /> -0.12408E-01 -0.10440E-01 -0.87072E-02 -0.71812E-02 -0.58459E-02 -0.46864E-02<br /> -0.36823E-02 -0.28127E-02 -0.20600E-02 -0.14085E-02 -0.84614E-03 -0.36205E-03<br /> 0.54434E-04 0.41316E-03 0.72101E-03 0.98408E-03 0.12085E-02 0.14000E-02<br /> 0.15623E-02 0.16990E-02 0.18136E-02 0.19092E-02 0.19880E-02 0.20521E-02<br /> 0.21034E-02 0.21437E-02 0.21744E-02 0.21966E-02 0.22115E-02 0.22200E-02<br /> 0.22231E-02 0.22213E-02 0.22153E-02 0.22059E-02 0.21933E-02 0.21780E-02<br /> 0.21605E-02 0.21411E-02 0.21201E-02 0.20976E-02 0.20739E-02 0.20493E-02<br /> 0.20239E-02 0.19980E-02</div>
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