QM error: Reaction in protein

[Tasneem Kausar]

Dear Community members and developers, 

I am new to CP2K and trying to perform a QM/MM for an enzyme substrate system. I have complete initial three tutorial given on the link https://git.ecdf.ed.ac.uk/jsindt/practical_introduction_to_cp2k/tree/master#practical-introduction-to-qmmm-using-cp2k-for-biomolecular-modelling-october-2020. 

Now, I am trying to complete the fourth exercise which is about reaction in protein. I have performed heating, minimization, and equilibration using AmberTools. 

When I switch to CP2K, and execute command cp2k.popt qmmm.inp, it gives the following error after 72 steps. To resolve this issue, I increased the QM box size which was previously 40 40 40 to 50 50 50 and also made a check equaling the QM box to the MM box. However, every time, cp2k.popt run ended with the error, giving very high temperature and energy values. 

 *******************************************************************************
 ENSEMBLE TYPE                =                                            NPT_I
 STEP NUMBER                  =                                               72
 TIME [fs]                    =                                        36.000000
 CONSERVED QUANTITY [hartree] =                               0.153717263319E+07

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                       61.65               443.44
 ENERGY DRIFT PER ATOM [K]    =          0.527695316098E+07   0.545916798229E+06
 POTENTIAL ENERGY[hartree]    =          0.595149472105E+06   0.362887022426E+05
 TOTAL KINETIC ENERGY[hartree]=          0.551454965856E+06   0.580836503180E+05
 QM KINETIC ENERGY[hartree]   =          0.114106833092E+05   0.285613669904E+03
 TOTAL TEMPERATURE[K]         =                 1261645.729           132886.625
 QM TEMPERATURE[K]            =               109188015.282          2733016.850
 PRESSURE [bar]               =         -0.148930083914E+05   0.596252025687E+06
 BAROSTAT TEMP[K]             =          0.285770920059E+11   0.265470381236E+11
 VOLUME[bohr^3]               =          0.181000526115E+10   0.661680138185E+08
 CELL LNTHS[bohr]             =    0.1257008E+04   0.1307870E+04   0.1100974E+04
 AVE. CELL LNTHS[bohr]        =    0.2501178E+03   0.2602382E+03   0.2190703E+03
 *******************************************************************************


  Translating the system in order to center the QM fragment in the QM box.
ip, j, pos, lat_pos      4     1    -1.45931    50.94303    52.18913    -0.01544

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/   QM/MM QM atoms must be fully contained in the same image of the QM *
 *    |                box - No wrapping of coordinates is allowed!            *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                        qmmm_force.F:141 *
 *******************************************************************************


 ===== Routine Calling Stack =====

            3 velocity_verlet
            2 qs_mol_dyn_low
            1 CP2K

I am attaching here the files I have used for cp2k run. 

Please guide me to resolve this issue. 

Thank and Regards

Dr. Tasneem Kausar

Research Associate, 

Department of Chemistry, 

AMU, Aligarh

[Tasneem Kausar]

Hello everyone

I have posted a question but didn't get any response.

Please take a look and resolve my issue. I am really stucked and have tried every possible solution.

Thanks & Regards

Tasneem