<div dir="ltr">Hello CP2K experts,<div><br></div><div>I am trying to do semiempirical QMMM calculation. In this test calculation I am using the water box of 64 water molecules. I use the coordinates of the 64 water molecules obtained from M. D. Ben et al. (http://pubs.acs.org/doi/abs/10.1021/jz401931f).</div><div><br></div><div>With this input, if I change geometry, I get "EMAX_SPLINE" is too small error. For this particular 64-box water molecules, the SCF does not conversed even for 5000 iteration.</div><div><br></div><div>This input file is based on the input in TEST directory of CP2K.</div><div><br></div><div>Can anybody provide me the QMMM input for water box or correct my input? </div><div><br></div><div>Thank you for the help.</div><div><br></div><div>Bharat</div><div><br></div><div><div>&FORCE_EVAL</div><div> METHOD QMMM</div><div> &DFT</div><div> &QS</div><div> METHOD AM1</div><div> EPS_DEFAULT 1.0E-12</div><div> EXTRAPOLATION ASPC</div><div> EXTRAPOLATION_ORDER 3</div><div> &SE</div><div> &PARAMETER</div><div> @INCLUDE PARAM</div><div> &END PARAMETER</div><div> &COULOMB</div><div> CUTOFF 10.0</div><div> RC_RANGE 0.5</div><div># RC_TAPER 2</div><div> &END COULOMB</div><div> &SCREENING</div><div> RC_RANGE 0.5</div><div> &END SCREENING</div><div> &LR_CORRECTION</div><div> CUTOFF 6.0</div><div> RC_RANGE 0.5</div><div> &END LR_CORRECTION</div><div> &EXCHANGE</div><div> CUTOFF 10.0</div><div> RC_RANGE 0.5</div><div> &END EXCHANGE</div><div> &END SE</div><div> &END QS</div><div> &PRINT</div><div> &E_DENSITY_CUBE</div><div> &EACH</div><div> MD 1</div><div> &END EACH</div><div> &END E_DENSITY_CUBE</div><div> &END PRINT</div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> EPS_SCF 1.0E-6</div><div> MAX_SCF 5000</div><div> &OUTER_SCF</div><div> MAX_SCF 10</div><div> &END OUTER_SCF</div><div> &OT</div><div> PRECONDITIONER FULL_SINGLE_INVERSE</div><div> MINIMIZER DIIS</div><div> N_DIIS 9</div><div> &END OT</div><div> &PRINT</div><div> &RESTART</div><div> &EACH</div><div> MD 1</div><div> &END EACH</div><div> &END RESTART</div><div> &RESTART_HISTORY OFF</div><div> &END RESTART_HISTORY</div><div> &END PRINT</div><div> &END SCF</div><div> &END DFT</div><div> &MM</div><div> &FORCEFIELD</div><div> &SPLINE</div><div> EMAX_SPLINE 1000</div><div> &END SPLINE</div><div> &BEND</div><div> ATOMS H O H</div><div> K 0.002</div><div> THETA0 1.823</div><div> &END BEND</div><div> &BOND</div><div> ATOMS O H</div><div> K 0.02</div><div> R0 1.89</div><div> &END BOND</div><div> &CHARGE</div><div> ATOM O</div><div> CHARGE -0.8476</div><div> &END CHARGE</div><div> &CHARGE</div><div> ATOM H</div><div> CHARGE 0.4238</div><div> &END CHARGE</div><div> &NONBONDED</div><div> &LENNARD-JONES</div><div> atoms O O</div><div> EPSILON 78.198</div><div> SIGMA 3.166</div><div> RCUT 11.4</div><div> &END LENNARD-JONES</div><div> &LENNARD-JONES</div><div> atoms O H</div><div> EPSILON 0.0</div><div> SIGMA 3.6705</div><div> RCUT 11.4</div><div> &END LENNARD-JONES</div><div> &LENNARD-JONES</div><div> atoms H H</div><div> EPSILON 0.0</div><div> SIGMA 3.30523</div><div> RCUT 11.4</div><div> &END LENNARD-JONES</div><div> &END NONBONDED</div><div> &END FORCEFIELD</div><div> &POISSON</div><div> &EWALD</div><div> EWALD_TYPE ewald</div><div> ALPHA .44</div><div> O_SPLINE 6</div><div> GMAX 21</div><div> &END EWALD</div><div> &END POISSON</div><div> &END MM</div><div> &QMMM</div><div> &CELL</div><div> ABC 6.0 6.0 6.0</div><div> &END CELL</div><div> NOCENTER</div><div> USE_GEEP_LIB 12</div><div> ECOUPL COULOMB</div><div> &QM_KIND H</div><div> MM_INDEX 2 3</div><div> &END QM_KIND</div><div> &QM_KIND O</div><div> MM_INDEX 1</div><div> &END QM_KIND</div><div> &PRINT</div><div> &QMMM_MATRIX</div><div> &END</div><div> &END</div><div> &END</div><div> &SUBSYS</div><div> &CELL</div><div> ABC 15.20 15.20 15.20</div><div> PERIODIC NONE</div><div> &END CELL</div><div> &COORD</div><div>................................</div><div>...............................</div><div>...............................</div><div> &END COORD</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div>&GLOBAL</div><div> PROJECT water-750</div><div> RUN_TYPE MD</div><div> PRINT_LEVEL LOW</div><div>&END GLOBAL</div><div>&MOTION</div><div> &MD</div><div> ENSEMBLE NVT</div><div> STEPS 10000</div><div> TIMESTEP 0.50</div><div> TEMPERATURE 298.15</div><div> &THERMOSTAT</div><div> TYPE NOSE</div><div> REGION GLOBAL</div><div> &NOSE</div><div> LENGTH 3</div><div> YOSHIDA 3</div><div> TIMECON 100</div><div> MTS 2</div><div> &END NOSE</div><div> &END THERMOSTAT</div><div> &THERMAL_REGION</div><div> &PRINT</div><div> &TEMPERATURE</div><div> &EACH</div><div> MD 1</div><div> &END EACH</div><div> &END TEMPERATURE</div><div> &END PRINT</div><div> &END THERMAL_REGION</div><div> &PRINT</div><div> &ENERGY</div><div> &EACH</div><div> MD 1</div><div> &END EACH</div><div> &END ENERGY</div><div> &END PRINT</div><div> &END MD</div><div> &PRINT</div><div> &RESTART</div><div> &EACH</div><div> MD 1</div><div> &END EACH</div><div> &END RESTART</div><div> &RESTART_HISTORY OFF</div><div> &END RESTART_HISTORY</div><div><br></div><div> &TRAJECTORY LOW</div><div> FORMAT XYZ</div><div> &EACH</div><div> MD 1</div><div> &END EACH</div><div> &END TRAJECTORY</div><div> &VELOCITIES OFF</div><div> &END VELOCITIES</div><div> &FORCES</div><div> &END FORCES</div><div> &END PRINT</div><div>&END MOTION</div></div></div>