[CP2K-user] [CP2K:21254] Electrostatic potential from MM part of the system

[Nauman Hafeez]

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. 

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?

Thanks for your help in advance.
Nauman

*When I save the potential using the following flag:*

       &POTENTIAL                   ! Controls the printing of the QMMM 
potential
        FILENAME QMMM.Potential
        &EACH
          MD 5
        &END
       &END

*The output I get is:*

-Quickstep-
 QM/MM: MM ELECTROSTATIC POTENTIAL
   12    0.000000    0.000000    0.000000
   80    0.354324    0.000000    0.000000
   80    0.000000    0.354324    0.000000
   80    0.000000    0.000000    0.354324
    6    0.000000   15.974800   15.050724   15.893542
    6    0.000000   16.407547   15.438118   13.389655
    6    0.000000   13.692011   13.744923   16.706124
    6    0.000000   14.818287   14.497034   11.596304
    6    0.000000   11.976139   12.913444   14.946789
    6    0.000000   12.571403   13.266822   12.338967
    1    0.000000   17.395874   15.623311   17.242806
    1    0.000000   18.100742   16.392429   12.773604
    1    0.000000   13.699570   13.514376   18.733800
    1    0.000000   15.266153   14.657661    9.612092
    1    0.000000   10.245150   11.953463   15.443787
    1    0.000000   11.231587   12.703684   10.906554
  0.35743E-01  0.25099E-01  0.15042E-01  0.72032E-02  0.12215E-02 
-0.37914E-02
 -0.79817E-02 -0.11346E-01 -0.13856E-01 -0.15509E-01 -0.16467E-01 
-0.16929E-01
 -0.17262E-01 -0.17831E-01 -0.18877E-01 -0.20592E-01 -0.22969E-01 
-0.25922E-01
 -0.29187E-01 -0.32454E-01 -0.35439E-01 -0.37883E-01 -0.39630E-01 
-0.40564E-01
 -0.40634E-01 -0.39839E-01 -0.38290E-01 -0.36131E-01 -0.33511E-01 
-0.30583E-01
 -0.27505E-01 -0.24427E-01 -0.21453E-01 -0.18662E-01 -0.16084E-01 
-0.13731E-01
 -0.11617E-01 -0.97452E-02 -0.80949E-02 -0.66406E-02 -0.53660E-02 
-0.42564E-02
 -0.32934E-02 -0.24586E-02 -0.17357E-02 -0.11099E-02 -0.56995E-03 
-0.10553E-03
  0.29354E-03  0.63665E-03  0.93043E-03  0.11808E-02  0.13936E-02 
 0.15744E-02
  0.17269E-02  0.18546E-02  0.19607E-02  0.20484E-02  0.21200E-02 
 0.21772E-02
  0.22221E-02  0.22565E-02  0.22816E-02  0.22985E-02  0.23085E-02 
 0.23124E-02
  0.23110E-02  0.23051E-02  0.22953E-02  0.22821E-02  0.22661E-02 
 0.22475E-02
  0.22269E-02  0.22046E-02  0.21807E-02  0.21557E-02  0.21295E-02 
 0.21025E-02
  0.20749E-02  0.20469E-02
  0.46816E-01  0.33934E-01  0.21701E-01  0.12191E-01  0.50555E-02 
-0.72701E-03
 -0.54489E-02 -0.92743E-02 -0.12340E-01 -0.14785E-01 -0.16794E-01 
-0.18528E-01
 -0.20173E-01 -0.21878E-01 -0.23645E-01 -0.25466E-01 -0.27303E-01 
-0.29115E-01
 -0.30907E-01 -0.32673E-01 -0.34424E-01 -0.36156E-01 -0.37736E-01 
-0.39003E-01
 -0.39727E-01 -0.39697E-01 -0.38866E-01 -0.37245E-01 -0.34957E-01 
-0.32166E-01
 -0.29080E-01 -0.25907E-01 -0.22791E-01 -0.19847E-01 -0.17119E-01 
-0.14636E-01
 -0.12408E-01 -0.10440E-01 -0.87072E-02 -0.71812E-02 -0.58459E-02 
-0.46864E-02
 -0.36823E-02 -0.28127E-02 -0.20600E-02 -0.14085E-02 -0.84614E-03 
-0.36205E-03
  0.54434E-04  0.41316E-03  0.72101E-03  0.98408E-03  0.12085E-02 
 0.14000E-02
  0.15623E-02  0.16990E-02  0.18136E-02  0.19092E-02  0.19880E-02 
 0.20521E-02
  0.21034E-02  0.21437E-02  0.21744E-02  0.21966E-02  0.22115E-02 
 0.22200E-02
  0.22231E-02  0.22213E-02  0.22153E-02  0.22059E-02  0.21933E-02 
 0.21780E-02
  0.21605E-02  0.21411E-02  0.21201E-02  0.20976E-02  0.20739E-02 
 0.20493E-02
  0.20239E-02  0.19980E-02

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