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<p class="p1"><span class="s1"><font face="times new roman, serif">Dear CP2K developers,</font></span></p>
<p class="p2"><font face="times new roman, serif"><span class="s1"></span><br></font></p>
<p class="p1"><span class="s1"><font face="times new roman, serif">I am running periodic QM/MM simulation (BLYP/TZV2P with GTH-BLYP) that includes water, protein and lipid. </font></span></p>
<p class="p1"><span class="s1"><font face="times new roman, serif">Problem is that </font></span><span style="font-family: "times new roman", serif; font-variant-ligatures: no-common-ligatures;">few </span><span style="font-family: "times new roman", serif; font-variant-ligatures: no-common-ligatures; -webkit-text-stroke-width: initial;">water molecules are pushed against the edge even with a hard quadratic wall (K=40 kcalmol/angstrom^2).</span></p><p class="p1"><span style="font-family: "times new roman", serif; font-variant-ligatures: no-common-ligatures; -webkit-text-stroke-width: initial;">QM cell dimensions are chosen to be ~2 A larger than QM size.</span></p>
<p class="p1"><span class="s1"><font face="times new roman, serif">I am wondering if you know any specific parameter setting (e. g. # of LIB in GEEP, NGRIDS, GPW cutoffs, ...) would cause this.</font></span></p>
<p class="p2"><font face="times new roman, serif"><span class="s1"></span><br></font></p><p class="p2"><font face="times new roman, serif"><br></font></p><p class="p2"><font face="times new roman, serif"><br></font></p><p class="p2"><font face="times new roman, serif"><br></font></p><p class="p2"><font face="times new roman, serif">Thanks for your time,</font></p><p class="p2"><font face="times new roman, serif">Sal</font></p><p class="p2"><font face="times new roman, serif"><br></font></p><p class="p2"><font face="times new roman, serif"><br></font></p><p class="p2"><font face="times new roman, serif"><br></font></p><p class="p2"><font face="times new roman, serif"><br></font></p>
<p class="p1"><span class="s1"><font face="times new roman, serif">More detail about my QM/MM setup:</font></span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>&MGRID<span class="Apple-converted-space"> </span></span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>COMMENSURATE</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>&RS_GRID</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>DISTRIBUTION_TYPE DISTRIBUTED</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>&END RS_GRID</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>CUTOFF 360</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>NGRIDS 4</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>REL_CUTOFF 60</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>&END MGRID <span class="Apple-converted-space"> </span></span></p>
<p class="p4"><span class="s1"><br>
</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>&QS<span class="Apple-converted-space"> </span></span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>METHOD GPW <span class="Apple-converted-space"> </span></span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>EPS_DEFAULT 1.0E-10<span class="Apple-converted-space"> </span></span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>MAP_CONSISTENT TRUE<span class="Apple-converted-space"> </span></span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>EXTRAPOLATION ASPC <span class="Apple-converted-space"> </span></span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>EXTRAPOLATION_ORDER 3<span class="Apple-converted-space"> </span></span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>&END QS<span class="Apple-converted-space"> </span></span></p>
<p class="p4"><span class="s1"><br>
</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>&SCF <span class="Apple-converted-space"> </span></span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>MAX_SCF 30<span class="Apple-converted-space"> </span></span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>EPS_SCF 1.0E-6</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>SCF_GUESS RESTART</span></p>
<p class="p3"><span class="s1">#<span class="Apple-converted-space"> </span>SCF_GUESS ATOMIC</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>&OT T</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>MINIMIZER DIIS<br>
</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>N_DIIS 7</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>&END OT</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>&OUTER_SCF</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>MAX_SCF 3</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>EPS_SCF 1.0E-6</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>&END OUTER_SCF<span class="Apple-converted-space"> </span></span></p>
<p class="p5"><span class="s2"><br>
</span><span class="s3"><span class="Apple-converted-space"> </span>&XC <span class="Apple-converted-space"> </span></span></p>
<p class="p6"><span class="s3"><span class="Apple-converted-space"> </span>&XC_FUNCTIONAL BLYP</span></p>
<p class="p6"><span class="s3"><span class="Apple-converted-space"> </span>&END XC_FUNCTIONAL</span></p>
<p class="p6"><span class="s3"><span class="Apple-converted-space"> </span>&VDW_POTENTIAL <span class="Apple-converted-space"> </span></span></p>
<p class="p6"><span class="s3"><span class="Apple-converted-space"> </span>POTENTIAL_TYPE<span class="Apple-converted-space"> </span>PAIR_POTENTIAL</span></p>
<p class="p6"><span class="s3"><span class="Apple-converted-space"> </span>&PAIR_POTENTIAL<span class="Apple-converted-space"> </span></span></p>
<p class="p6"><span class="s3"><span class="Apple-converted-space"> </span>TYPE<span class="Apple-converted-space"> </span>DFTD3</span></p>
<p class="p6"><span class="s3"><span class="Apple-converted-space"> </span>PARAMETER_FILE_NAME<span class="Apple-converted-space"> </span>dftd3.dat</span></p>
<p class="p6"><span class="s3"><span class="Apple-converted-space"> </span>REFERENCE_FUNCTIONAL BLYP</span></p>
<p class="p6"><span class="s3"><span class="Apple-converted-space"> </span>&END PAIR_POTENTIAL</span></p>
<p class="p6"><span class="s3"><span class="Apple-converted-space"> </span>&END VDW_POTENTIAL</span></p>
<p class="p6"><span class="s3"><span class="Apple-converted-space"> </span>&END XC<span class="Apple-converted-space"> </span></span></p>
<p class="p7"><span class="s1"></span><br></p>
<p class="p4"><span class="s1"> </span></p>
<p class="p8"><span class="s1"> </span></p>
<p class="p9"><span class="s1">.....</span></p>
<p class="p9"><span class="s1">.....</span></p>
<p class="p9"><span class="s1">.....</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>E_COUPL GAUSS</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>USE_GEEP_LIB<span class="Apple-converted-space"> </span>9</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>&PERIODIC<span class="Apple-converted-space"> </span></span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>GMAX 1.0</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>&MULTIPOLE<span class="Apple-converted-space"> </span></span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>EWALD_PRECISION 1.0E-6</span></p>
<p class="p3"><span class="s1">#<span class="Apple-converted-space"> </span>NGRIDS<span class="Apple-converted-space"> </span>16 16 24</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>ANALYTICAL_GTERM<span class="Apple-converted-space"> </span></span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>RCUT<span class="Apple-converted-space"> </span>14.0</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>&END MULTIPOLE</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>&END PERIODIC</span></p>
<p class="p3"><span class="s1"><br>
</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>&CELL</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>ABC [angstrom] 15 16 22</span></p>
<p class="p3"><span class="s1"><br>
</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>PERIODIC XYZ<span class="Apple-converted-space"> </span></span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>&END CELL</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>CENTER NEVER</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>&WALLS<span class="Apple-converted-space"> </span></span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>type quadratic</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>k [kcalmol/angstrom^2] 40.0</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>WALL_SKIN<span class="Apple-converted-space"> </span>1.0 1.0 1.0</span></p>
<p class="p3"><span class="s1"><span class="Apple-converted-space"> </span>&END WALLS<span class="Apple-converted-space"> </span></span></p><style type="text/css">
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