<div dir="ltr">Hi,<div><br></div><div>if you change the QMMM coupling to Gauss, it needs to use an extra GEEP library file called MM_POTENTIAL (which I think the error implies it found) AND it needs you to specify the `<span style="color: rgb(0, 0, 0); font-family: monospace; text-transform: uppercase;">USE_GEEP_LIB</span>` variable (to something like 6). This variable tells CP2K how many gaussians to use in expanding the electrostatic potential of the MM atoms.</div><div><br></div><div>Maybe some explanation here https://www.cp2k.org/events:2016_summer_school:qmmm and in the papers cited there.</div><div><br></div><div>Matt</div><div><br>On Tuesday, September 6, 2016 at 7:56:27 AM UTC+1, Chanwoo Noh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hello, I am Chanwoo Noh, and I am a beginner of the CP2K.<div>I want to execute QM/MM calculation using CP2K.</div><div>In order to understand the QM/MM calculation, I have studied the exercises in CP2K homepage, <a href="https://www.cp2k.org/exercises:2015_cecam_tutorial:urea" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2015_cecam_tutorial%3Aurea\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEmCVYCfrHKrkgpP2wmlnNQ3IvtQw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2015_cecam_tutorial%3Aurea\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEmCVYCfrHKrkgpP2wmlnNQ3IvtQw';return true;">https://www.cp2k.<wbr>org/exercises:2015_cecam_<wbr>tutorial:urea</a></div><div>In this exercise, urea zwitterion structure is stabilized by classical MM method during first and second tasks, and QM/MM isothermal calculation is performed in third task.<br></div><div>The original exercise input uses semi-empirical(SE) method for QM calculation, and this input file works very well.</div><div>However, when I do the homeworks, in which semi-empirical method should convert to use GPW, I got a following error message from the CP2K output file.</div><div><br></div><div><br></div><div><div>******************************<wbr>******************************<wbr>*******************</div><div> * ___ *</div><div> * / \ *</div><div> * [ABORT] *</div><div> * \___/ Radius Value not found in MM_POTENTIAL file *</div><div> * | *</div><div> * O/| *</div><div> * /| | *</div><div> * / \ qmmm_gaussian_input.F:236 *</div><div> *****************************<wbr>******************************<wbr>********************</div></div><div><br></div><div>As the homework directs, I inserted the multigrid options, reasonable basis sets and pseudo potential options in input files, but the error message occurs.</div><div><br></div><div>I don't know why this problem occur when I just changed the QM option from SE to GPW.</div><div>When I use the GPW for QM/MM, should I change the force field parameter or other topology file in addition to the input file? </div><div>Anyone helps me, thanks.</div><div><br></div><div>For helping your understanding, I copy my input file as follow.<br></div><div><br></div><div><br></div><div><div>@SET ROOT /home/chanwoo/CP2K/QMMM/UREA</div><div>&FORCE_EVAL</div><div> METHOD QMMM</div><div><br></div><div><div> &MM<br></div><div><div> &FORCEFIELD</div><div> parm_file_name ${ROOT}/Files/mol_solv.top</div><div> parmtype AMBER</div><div> &SPLINE</div><div> R0_NB [angstrom] 0.1</div><div> RCUT_NB [angstrom] 9.0</div><div> EMAX_SPLINE 10.0</div><div> &END</div><div> &END FORCEFIELD</div><div> &POISSON</div><div> &EWALD</div><div> EWALD_TYPE spme</div><div> ALPHA .4</div><div> GMAX 54</div><div> O_SPLINE 4</div><div> &END EWALD</div><div> &END POISSON</div><div> &END MM</div></div></div><div><br></div><div> &DFT</div><div><font color="#ff0000"> BASIS_SET_FILE_NAME BASIS_MOLOPT #basis folder name</font></div><div><font color="#ff0000"> POTENTIAL_FILE_NAME GTH_POTENTIALS</font></div><div> <font color="#ff0000"> &MGRID #multigrid option</font></div><div><font color="#ff0000"> COMMENSURATE</font></div><div><font color="#ff0000"> CUTOFF 280</font></div><div><font color="#ff0000"> &END MGRID</font></div><div><font color="#ff0000"> &QS #GPW option is used.<br></font></div><div><font color="#ff0000"> METHOD GPW</font></div><div><font color="#ff0000"> EPS_DEFAULT 1.0E-12</font></div><div><font color="#ff0000"> &END QS</font></div><div><font color="#ff0000"> </font></div><div> &SCF</div><div> MAX_SCF 30</div><div> EPS_SCF 1.0E-6</div><div> SCF_GUESS ATOMIC</div><div><br></div><div> &OT </div><div> MINIMIZER DIIS</div><div> PRECONDITIONER FULL_SINGLE_INVERSE</div><div> &END</div><div> &OUTER_SCF</div><div> EPS_SCF 1.0E-6</div><div> MAX_SCF 10</div><div> &END</div><div> &PRINT</div><div> &RESTART OFF</div><div> &END</div><div> &RESTART_HISTORY OFF</div><div> &END</div><div> &END</div><div> &END SCF</div><div><font color="#ff0000"><br></font></div><div><font color="#ff0000"> &XC #exchange energy functional option</font></div><div><font color="#ff0000"> &XC_FUNCTIONAL PBE</font></div><div><font color="#ff0000"> &END XC_FUNCTIONAL</font></div><div><font color="#ff0000"> &END XC</font></div><div> &END DFT</div><div><br></div><div> &QMMM</div><div> &CELL</div><div> ABC [angstrom] 20.4199430428 20.5538777943 20.6355827553</div><div> PERIODIC NONE</div><div> &END CELL</div><div><font color="#ff0000"> ECOUPL GAUSS #Coulomb Calculation option is changed to Gaussian</font></div><div><font color="#ff0000"> &MM_KIND O</font></div><div><font color="#ff0000"> RADIUS 1.5</font></div><div><font color="#ff0000"> &END MM_KIND</font></div><div><font color="#ff0000"> &MM_KIND N</font></div><div><font color="#ff0000"> RADIUS 1.5</font></div><div><font color="#ff0000"> &END MM_KIND</font></div><div><font color="#ff0000"> &MM_KIND C</font></div><div><font color="#ff0000"> RADIUS 1.5</font></div><div><font color="#ff0000"> &END MM_KIND</font></div><div><font color="#ff0000"> &MM_KIND H</font></div><div><font color="#ff0000"> RADIUS 0.8</font></div><div><font color="#ff0000"> &END MM_KIND</font></div><div><font color="#000000"><br></font></div><div><font color="#000000"> &QM_KIND O</font></div><div><font color="#000000"> MM_INDEX 8</font></div><div><font color="#000000"> &END QM_KIND</font></div><div><font color="#000000"> &QM_KIND N</font></div><div><font color="#000000"> MM_INDEX 1 6</font></div><div><font color="#000000"> &END QM_KIND</font></div><div><font color="#000000"> &QM_KIND C</font></div><div><font color="#000000"> MM_INDEX 5</font></div><div><font color="#000000"> &END QM_KIND</font></div><div><font color="#000000"> &QM_KIND H</font></div><div><font color="#000000"> MM_INDEX 2 3 4 7</font></div><div><font color="#000000"> &END QM_KIND</font></div><div> &PRINT</div><div> &QMMM_CHARGES</div><div> &END QMMM_CHARGES</div><div> &END PRINT</div><div> &FORCEFIELD</div><div> &NONBONDED</div><div> &LENNARD-JONES</div><div> ATOMS HW N2</div><div> EPSILON [kcalmol] 0.052</div><div> SIGMA [angstrom] 2.42</div><div> RCUT [angstrom] 9.0</div><div> &END</div><div> &LENNARD-JONES</div><div> ATOMS HW N4</div><div> EPSILON [kcalmol] 0.052</div><div> SIGMA [angstrom] 2.42</div><div> RCUT [angstrom] 9.0</div><div> &END</div><div> &LENNARD-JONES</div><div> ATOMS HW O</div><div> EPSILON [kcalmol] 0.058</div><div> SIGMA [angstrom] 2.2612</div><div> RCUT [angstrom] 9.0</div><div> &END</div><div> &END</div><div> &END</div><div> &END QMMM</div><div><br></div><div> &SUBSYS</div><div> &CELL</div><div> ABC [angstrom] 20.4199430428 20.5538777943 20.6355827553</div><div> &END CELL</div><div> &TOPOLOGY</div><div> CONN_FILE_NAME ${ROOT}/Files/mol_solv.top</div><div> CONNECTIVITY AMBER</div><div> COORD_FILE_NAME ${ROOT}/Files/mol_solv.crd</div><div> COORDINATE CRD</div><div> &END TOPOLOGY</div><div><br></div><div><font color="#ff0000"> &KIND O #basis and potential define</font></div><div><font color="#ff0000"> BASIS_SET DZVP-MOLOPT-GTH</font></div><div><font color="#ff0000"> POTENTIAL GTH-PBE-q6</font></div><div><font color="#ff0000"> &END KIND</font></div><div><font color="#ff0000"> &KIND C</font></div><div><font color="#ff0000"> BASIS_SET DZVP-MOLOPT-GTH</font></div><div><font color="#ff0000"> POTENTIAL GTH-PBE-q4</font></div><div><font color="#ff0000"> &END KIND</font></div><div><font color="#ff0000"> &KIND N</font></div><div><font color="#ff0000"> BASIS_SET DZVP-MOLOPT-GTH</font></div><div><font color="#ff0000"> POTENTIAL GTH-PBE-q5</font></div><div><font color="#ff0000"> &END KIND</font></div><div><font color="#ff0000"> &KIND H</font></div><div><font color="#ff0000"> BASIS_SET DZVP-MOLOPT-GTH</font></div><div><font color="#ff0000"> POTENTIAL GTH-PBE-q1</font></div><div><font color="#ff0000"> &END KIND</font></div><div><br></div><div>&END SUBSYS</div><div>&END FORCE_EVAL</div><div><br></div><div>&GLOBAL</div><div> PRINT_LEVEL LOW</div><div> PROJECT UREA-ZW</div><div> RUN_TYPE md</div><div>&END GLOBAL</div><div>&MOTION</div><div> &MD</div><div> ENSEMBLE NVT</div><div> STEPS 100</div><div> TIMESTEP 0.5</div><div> TEMPERATURE 298</div><div> &THERMOSTAT</div><div> TYPE CSVR</div><div> REGION MOLECULE</div><div> &CSVR</div><div> TIMECON [fs] 50.</div><div> &END</div><div> &END</div><div> &END MD<br></div><div> &PRINT</div><div> &TRAJECTORY<br></div><div> &EACH</div><div> MD 10</div><div> &END</div><div> &END</div><div> &END<br></div><div>&END MOTION</div><div>&EXT_RESTART</div><div> RESTART_FILE_NAME ./UREA.restart<br></div><div> RESTART_DEFAULT F</div><div> RESTART_POS </div><div> RESTART_VEL</div><div>&END</div></div><div><br></div><div><br></div></div></blockquote></div></div>