<div dir="ltr">Hi everyone,<div><br></div><div>I'm seeing extreme increases in energy during SCF in my QMMM system. It's a protein:ligand complex which I have previously simulated using semi-empirical QMMM (with PM6), but I am having difficulties moving it to DFT. Problems occur both using wavelet and MT as poisson-solver.</div><div><br></div><div><div>Using wavelet, the SCF optimisation prints out:</div><div><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;">1 OT CG 0.15E+00 6.3 0.13953650 -490.9063955586 -4.91E+02<br>*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***<br>*** edges of the unit cell: wrong results in WAVELET solver ***<br>2 OT LS 0.30E+00 3.3 ********************<br>*** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***<br>*** edges of the unit cell: wrong results in WAVELET solver ***<br>3 OT CG 0.30E+00 10.0 1.1529+103 ******************** 1.51+106</blockquote></div></div><div><br></div><div>Using MT:</div><div><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;">1 OT CG 0.15E+00 4.3 0.07338929 -245.3521031334 -2.45E+02<br>2 OT LS 0.16E-01 2.1 -105.1518004766<br>3 OT CG 0.16E-01 3.9 0.08689260 -214.7379955081 3.06E+01<br>4 OT LS 0.16E-03 2.0 589356.6222967544<br>5 OT CG 0.16E-03 3.8 1.58848424 34863.9952881550 3.51E+04<br>6 OT LS 0.16E-05 2.0 474895064.4618470073<br>7 OT CG 0.16E-05 3.9 87.13775893 45190083.4925281629 4.52E+07<br>8 OT LS 0.16E-07 2.0 ********************<br>9 OT CG 0.16E-07 3.8 9824.70615457 ******************** 4.98E+10</blockquote></div><div><br></div><div><br></div><div>I have tried to increase the size of the QM box, but my box is now at 45x45x45 Å and my molecule is no longer than 17 Å. As far as I can tell from the posts on the mailing list, this box size should be sufficient to contain the system. All files can be found on the dropbox link here: <a href="https://www.dropbox.com/sh/33lm80977zedcua/AADsNbFIpm_hmyvS1N_xF5DBa?dl=0" target="_blank" rel="nofollow" style="cursor: pointer;">https://www.dropbox.com/<wbr>sh/33lm80977zedcua/AADsNbFIpm_<wbr>hmyvS1N_xF5DBa?dl=0</a></div><div><br></div><div>My input file is:</div><div><div>&GLOBAL</div><div> PROJECT METADYN_DFT</div><div> PRINT_LEVEL LOW</div><div> RUN_TYPE MD</div><div>&END GLOBAL</div><div><br></div><div>&FORCE_EVAL</div><div> METHOD QMMM</div><div> STRESS_TENSOR ANALYTICAL</div><div> &DFT</div><div> BASIS_SET_FILE_NAME GTH_BASIS_SETS</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> CHARGE 1</div><div> MULTIPLICITY 1</div><div> &SCF</div><div> MAX_SCF 30</div><div> EPS_SCF 1.0E-6</div><div> SCF_GUESS ATOMIC</div><div> &OT</div><div> MINIMIZER CG</div><div> PRECONDITIONER FULL_ALL</div><div> &END OT</div><div> &OUTER_SCF</div><div> MAX_SCF 20</div><div> EPS_SCF 1.0E-6</div><div> &END OUTER_SCF</div><div> &END SCF</div><div> &MGRID</div><div> CUTOFF 320</div><div> COMMENSURATE</div><div> NGRIDS 4</div><div> &END MGRID</div><div> &QS</div><div><br></div><div> &END QS</div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div> &POISSON</div><div> PERIODIC NONE</div><div> POISSON_SOLVER WAVELET</div><div> &END POISSON</div><div>&END DFT</div><div><br></div><div> &MM</div><div> &FORCEFIELD</div><div> PARMTYPE AMBER</div><div> PARM_FILE_NAME complex_ljmod.prmtop</div><div> &SPLINE</div><div> EMAX_SPLINE 1.0E8</div><div> RCUT_NB [angstrom] 10</div><div> &END SPLINE</div><div> &END FORCEFIELD</div><div> &POISSON</div><div> &EWALD</div><div> EWALD_TYPE SPME</div><div> ALPHA .40</div><div> GMAX 80</div><div> &END EWALD</div><div> &END POISSON</div><div> &END MM</div><div> &SUBSYS</div><div> &CELL</div><div> ABC [angstrom] 79.0893744057 79.0893744057 79.0893744057</div><div> ALPHA_BETA_GAMMA 90 90 90</div><div> &END CELL</div><div> &TOPOLOGY</div><div> &CENTER_COORDINATES</div><div> &END</div><div> CONN_FILE_FORMAT AMBER</div><div> CONN_FILE_NAME complex_ljmod.prmtop</div><div> &END TOPOLOGY</div><div> &KIND P</div><div> BASIS_SET DZVP-GTH</div><div> POTENTIAL GTH-PBE-q5</div><div> &END KIND</div><div> &KIND O</div><div> BASIS_SET DZVP-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &KIND N</div><div> BASIS_SET DZVP-GTH</div><div> POTENTIAL GTH-PBE-q5</div><div> &END KIND</div><div> &KIND C</div><div> BASIS_SET DZVP-GTH</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND</div><div> &KIND H</div><div> BASIS_SET DZVP-GTH</div><div> POTENTIAL GTH-PBE-q1</div><div> &END KIND</div><div> &KIND Cl-</div><div> ELEMENT Cl</div><div> &END KIND</div><div> &KIND NU</div><div> ELEMENT N</div><div> BASIS_SET DZVP-GTH</div><div> POTENTIAL GTH-PBE-q5</div><div> &END KIND</div><div> &KIND NS</div><div> ELEMENT N</div><div> BASIS_SET DZVP-GTH</div><div> POTENTIAL GTH-PBE-q5</div><div> &END KIND</div><div><br></div><div> &END SUBSYS</div><div> &QMMM</div><div> ECOUPL GAUSS</div><div> USE_GEEP_LIB 10</div><div> &CELL</div><div> ABC [angstrom] 45 45 45</div><div> ALPHA_BETA_GAMMA 90 90 90</div><div> &END CELL</div><div> &QM_KIND O</div><div> MM_INDEX 3236 </div><div> MM_INDEX 3237</div><div> MM_INDEX 3238</div><div> MM_INDEX 3242</div><div> MM_INDEX 3257</div><div> &END QM_KIND</div><div> &QM_KIND H</div><div> MM_INDEX 3223</div><div> MM_INDEX 3226</div><div> MM_INDEX 3227</div><div> MM_INDEX 3228</div><div> MM_INDEX 3229</div><div> MM_INDEX 3232</div><div> MM_INDEX 3233</div><div> MM_INDEX 3240</div><div> MM_INDEX 3244</div><div> MM_INDEX 3245</div><div> MM_INDEX 3246</div><div> MM_INDEX 3247</div><div> MM_INDEX 3249</div><div> MM_INDEX 3251</div><div> MM_INDEX 3254</div><div> MM_INDEX 3256</div><div> MM_INDEX 3259</div><div> MM_INDEX 3261</div><div> MM_INDEX 3263</div><div> MM_INDEX 3266</div><div> MM_INDEX 3268</div><div> MM_INDEX 3270</div><div> MM_INDEX 3272</div><div> MM_INDEX 3274</div><div> MM_INDEX 3277</div><div> MM_INDEX 3279</div><div><br></div><div> &END QM_KIND</div><div> &QM_KIND P</div><div> MM_INDEX 3235</div><div> &END QM_KIND</div><div> &QM_KIND C</div><div> MM_INDEX 3221</div><div> MM_INDEX 3230</div><div> MM_INDEX 3231</div><div> MM_INDEX 3234</div><div> MM_INDEX 3241</div><div> MM_INDEX 3243</div><div> MM_INDEX 3248</div><div> MM_INDEX 3250</div><div> MM_INDEX 3252</div><div> MM_INDEX 3253</div><div> MM_INDEX 3255</div><div> MM_INDEX 3258</div><div> MM_INDEX 3260</div><div> MM_INDEX 3262</div><div> MM_INDEX 3264</div><div> MM_INDEX 3265</div><div> MM_INDEX 3267</div><div> MM_INDEX 3269</div><div> MM_INDEX 3271</div><div> MM_INDEX 3273</div><div> MM_INDEX 3275</div><div> MM_INDEX 3276</div><div> MM_INDEX 3278</div><div><br></div><div> &END QM_KIND</div><div><br></div><div> &QM_KIND N</div><div> MM_INDEX 3222</div><div> MM_INDEX 3224</div><div> MM_INDEX 3225</div><div> MM_INDEX 3239</div><div> &END QM_KIND</div><div> &END QMMM</div><div>&END FORCE_EVAL</div><div><br></div><div>&MOTION</div><div> &MD</div><div> ENSEMBLE NVT</div><div> TIMESTEP [fs] 0.5</div><div> STEPS 100 </div><div> TEMPERATURE 298</div><div> &THERMOSTAT</div><div> TYPE NOSE</div><div> REGION GLOBAL</div><div> &NOSE</div><div> TIMECON [fs] 100.</div><div> &END NOSE</div><div> &END THERMOSTAT</div><div> &END MD</div><div><br></div><div> &PRINT</div><div> &RESTART ! This section controls the printing of restart files</div><div> &EACH ! A restart file will be printed every 10000 md steps</div><div> MD 5000</div><div> &END</div><div> &END</div><div> &RESTART_HISTORY ! This section controls dumping of unique restart files during the run keeping all of them.Most useful if recovery is needed at a later point.</div><div> &EACH ! A new restart file will be printed every 10000 md steps</div><div> MD 5000</div><div> &END</div><div> &END</div><div> &TRAJECTORY ! Thes section Controls the output of the trajectory</div><div> FORMAT XYZ ! Format of the output trajectory is XYZ</div><div> &EACH ! New trajectory frame will be printed each 100 md steps</div><div> MD 1000</div><div> &END</div><div> &END</div><div> &END PRINT</div><div>&END MOTION</div><div><br></div><div>&EXT_RESTART</div><div> RESTART_FILE_NAME NPT-1.restart</div><div> RESTART_COUNTERS .FALSE.</div><div>&END</div></div><div><br></div><div><br></div><div>Thanks for your time,</div><div>Kind regards,</div><div><br></div><div>Dries</div><div><br></div></div>