Hi Leonardo<div><br /></div><div>The input seems OK</div><div>Have you got any error message?</div><div>Does it work with anyone of the CVs if alone?</div><div>Have you tried with a simplified input, for instance without walls, without multiple walkers?</div><div>Does it work without crashing if you set DO_HILLS to false?</div><div>Regards</div><div>Marcella<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, July 12, 2024 at 9:56:20 PM UTC+2 leoser...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><p style="color:rgb(0,0,0)">Dear CP2K Developers,</p><p style="color:rgb(0,0,0)">I hope this email finds you well. My name is Leonardo, and I am currently working on simulations involving an endonuclease. I am reaching out to request your assistance with my two collective variable (CV) metadynamics simulation in CP2K.</p><p style="color:rgb(0,0,0)">In my study, I am using two CVs and 10 walkers. The path has already been optimized using string method with the same CVs and 10 replicas. The CVs I am using are:</p><ol style="color:rgb(0,0,0)"><li>The distance difference of the O-P bond (nucleophile-electrophile) and the scissile P-O bond that dissociates.</li><li>The distance between the metal and the leaving group (Mg-O).</li></ol><p style="color:rgb(0,0,0)">However, I am encountering an issue where the simulation stops when the Gaussian is about to spawn. For instance, if I set NT_HILLS to 50, the simulation stops at 50 steps. Interestingly, if I run the metadynamics using only one of the CVs, it works perfectly.</p><p style="color:rgb(0,0,0)">I would appreciate any guidance or suggestions you can provide to resolve this issue. I have attached my input file for your reference.</p><p style="color:rgb(0,0,0)">Thank you for your time and assistance.</p><p style="color:rgb(0,0,0)">Best regards,</p><p style="color:rgb(0,0,0)">----------</p><p style="color:rgb(0,0,0)">@SET PDB 1.pdb<br>@SET ID 1<br>@SET STEPS 10000<br>@SET WW 0.1<br>@SET HILLS 50<br>@SET TOP APE1.parm7<br><br>&GLOBAL<br>  <span style="white-space:pre">     </span>PROJECT APE1<br>  <span style="white-space:pre">    </span>PRINT_LEVEL LOW<br>  <span style="white-space:pre"> </span>RUN_TYPE MD<br>&END GLOBAL<br> <br>&FORCE_EVAL<br>  <span style="white-space:pre">       </span>METHOD QMMM<br>  <span style="white-space:pre">     </span>STRESS_TENSOR ANALYTICAL<br>  <span style="white-space:pre">        </span>&DFT<br>    <span style="white-space:pre">             </span>CHARGE -1<br>    <span style="white-space:pre">            </span>BASIS_SET_FILE_NAME   ./GTH_BASIS_SETS <br>    <span style="white-space:pre">             </span>POTENTIAL_FILE_NAME   ./GTH_POTENTIALS<br>    <span style="white-space:pre">      </span>&MGRID   <br>      <span style="white-space:pre">    </span>COMMENSURATE<br>     <span style="white-space:pre">       </span>CUTOFF 480<br>        REL_CUTOFF 50 <br>        &END MGRID<br>    <span style="white-space:pre">   </span>&QS<br>      <span style="white-space:pre">           </span>METHOD GPW<br>      <span style="white-space:pre">                </span>EPS_DEFAULT 1.0E-8 <br>      <span style="white-space:pre">               </span>EXTRAPOLATION ASPC<br>      <span style="white-space:pre">                </span>EXTRAPOLATION_ORDER 3<br>    <span style="white-space:pre">        </span>&END QS<br>    <span style="white-space:pre">  </span>&SCF<br>      <span style="white-space:pre">          </span>MAX_SCF 10<br>      <span style="white-space:pre">                </span>EPS_SCF 2.0E-6 <br>      <span style="white-space:pre">           </span>SCF_GUESS HISTORY_RESTART<br>      <span style="white-space:pre"> </span>&OT <br>        <span style="white-space:pre">       </span>SAFE_DIIS T<br>        <span style="white-space:pre">    </span>STEPSIZE 0.15<br>        <span style="white-space:pre">  </span>ENERGY_GAP 0.1<br>        <span style="white-space:pre"> </span>MINIMIZER DIIS<br>        <span style="white-space:pre"> </span>PRECONDITIONER FULL_SINGLE_INVERSE <br>      <span style="white-space:pre">       </span>&END OT<br>      <span style="white-space:pre">       </span>&OUTER_SCF<br>        <span style="white-space:pre"> </span>EPS_SCF 2.0E-6<br>        <span style="white-space:pre"> </span>MAX_SCF 10<br>      <span style="white-space:pre">        </span>&END OUTER_SCF<br>     <span style="white-space:pre"> </span>&PRINT<br>      <span style="white-space:pre">        </span>&RESTART_HISTORY<br>       <span style="white-space:pre">            </span>ADD_LAST NUMERIC<br>       <span style="white-space:pre">                </span>BACKUP_COPIES 5 # ASPC order + 2<br>        <span style="white-space:pre">       </span>&EACH<br>        <span style="white-space:pre">              </span>__ROOT__ 1<br>        <span style="white-space:pre">             </span>MD 1<br>        <span style="white-space:pre">           </span>QS_SCF 0<br>        <span style="white-space:pre">       </span>&END EACH<br>      <span style="white-space:pre">     </span>&END RESTART_HISTORY<br>     <span style="white-space:pre">   </span>&END PRINT<br>    <span style="white-space:pre">       </span>&END SCF  <br>    <span style="white-space:pre">      </span>&XC<br>      <span style="white-space:pre">   </span>&XC_FUNCTIONAL BLYP    <br>      <span style="white-space:pre">     </span>&END XC_FUNCTIONAL<br>      <span style="white-space:pre">    </span>&XC_GRID<br>         <span style="white-space:pre"> </span>XC_DERIV SPLINE2_smooth<br>         <span style="white-space:pre">      </span>XC_SMOOTH_RHO NN10<br>      <span style="white-space:pre">        </span>&END XC_GRID<br>      <span style="white-space:pre">  </span>&VDW_POTENTIAL<br>        <span style="white-space:pre">     </span>POTENTIAL_TYPE PAIR_POTENTIAL<br>        <span style="white-space:pre">  </span>&PAIR_POTENTIAL<br>          <span style="white-space:pre">         </span>PARAMETER_FILE_NAME DFTD3<br>          <span style="white-space:pre">           </span>TYPE DFTD3<br>          <span style="white-space:pre">          </span>REFERENCE_FUNCTIONAL BLYP<br>        <span style="white-space:pre">      </span>&END PAIR_POTENTIAL<br>      <span style="white-space:pre">   </span>&END VDW_POTENTIAL<br>    <span style="white-space:pre">       </span>&END XC<br>    <span style="white-space:pre">  </span>&POISSON<br>     <span style="white-space:pre">               </span>POISSON_SOLVER WAVELET<br>     <span style="white-space:pre">             </span>PERIODIC NONE<br>    <span style="white-space:pre">        </span>&END POISSON<br>   <span style="white-space:pre">      </span>&END DFT<br>  <span style="white-space:pre">    </span>&MM<br>    <span style="white-space:pre">      </span>&FORCEFIELD<br>      <span style="white-space:pre">           </span>PARMTYPE AMBER<br>      <span style="white-space:pre">            </span>PARM_FILE_NAME ${TOP}<br>      <span style="white-space:pre">             </span>&SPLINE<br>        <span style="white-space:pre">            </span>EMAX_SPLINE 1.0E8<br>        <span style="white-space:pre">              </span>RCUT_NB [angstrom] 10<br>      <span style="white-space:pre">             </span>&END SPLINE<br>    <span style="white-space:pre">      </span>&END FORCEFIELD<br>    <span style="white-space:pre">  </span>&POISSON<br>      <span style="white-space:pre">      </span>&EWALD<br>        <span style="white-space:pre">     </span>EWALD_TYPE SPME<br>        <span style="white-space:pre">        </span>ALPHA .40<br>        <span style="white-space:pre">      </span>GMAX 96<br>        <span style="white-space:pre">        </span>O_SPLINE 6 <br>      <span style="white-space:pre">       </span>&END EWALD<br>    <span style="white-space:pre">       </span>&END POISSON<br>    <span style="white-space:pre">     </span>&NEIGHBOR_LISTS<br>      <span style="white-space:pre">               </span>GEO_CHECK F<br>    <span style="white-space:pre">  </span>&END NEIGHBOR_LISTS<br>  <span style="white-space:pre"> </span>&END MM<br>  <span style="white-space:pre">     </span>&SUBSYS<br>    <span style="white-space:pre">  </span>&CELL<br>      <span style="white-space:pre">         </span>ABC [angstrom]  90 90 90<br>      <span style="white-space:pre">         </span>PERIODIC  XYZ<br>    <span style="white-space:pre">       </span>&END CELL<br>    <span style="white-space:pre">        </span>&TOPOLOGY<br>      <span style="white-space:pre">             </span>CONN_FILE_FORMAT AMBER<br>      <span style="white-space:pre">            </span>CONN_FILE_NAME ${TOP}<br>      <span style="white-space:pre">             </span>COORD_FILE_FORMAT PDB<br>      <span style="white-space:pre">             </span>COORD_FILE_NAME ${PDB}<br>    <span style="white-space:pre">       </span>&END TOPOLOGY<br><br>    <span style="white-space:pre">  </span>&KIND NA+<br>     <span style="white-space:pre">              </span>ELEMENT Na<br>    <span style="white-space:pre">   </span>&END KIND<br>    <span style="white-space:pre">        </span>&KIND CL-<br>     <span style="white-space:pre">              </span>ELEMENT Cl<br>    <span style="white-space:pre">   </span>&END KIND<br>    <span style="white-space:pre">        </span>&KIND H<br>      <span style="white-space:pre">               </span>BASIS_SET DZVP-GTH  <br>      <span style="white-space:pre">             </span>POTENTIAL GTH-BLYP-q1<br>    <span style="white-space:pre">        </span>&END KIND<br>    <span style="white-space:pre">        </span>&KIND O<br>      <span style="white-space:pre">               </span>BASIS_SET DZVP-GTH<br>      <span style="white-space:pre">                </span>POTENTIAL GTH-BLYP-q6<br>    <span style="white-space:pre">        </span>&END KIND<br>    <span style="white-space:pre">        </span>&KIND C<br>      <span style="white-space:pre">               </span>BASIS_SET DZVP-GTH<br>      <span style="white-space:pre">                </span>POTENTIAL GTH-BLYP-q4<br>    <span style="white-space:pre">        </span>&END KIND<br>    <span style="white-space:pre">        </span>&KIND N<br>      <span style="white-space:pre">               </span>BASIS_SET DZVP-GTH<br>      <span style="white-space:pre">                </span>POTENTIAL GTH-BLYP-q5<br>    <span style="white-space:pre">        </span>&END KIND<br>    <span style="white-space:pre">        </span>&KIND P<br>      <span style="white-space:pre">               </span>BASIS_SET TZV2P-GTH<br>      <span style="white-space:pre">               </span>POTENTIAL GTH-BLYP-q5<br>    <span style="white-space:pre">        </span>&END KIND<br>    <span style="white-space:pre">        </span>&KIND MG<br>      <span style="white-space:pre">              </span>BASIS_SET TZV2P-GTH<br>      <span style="white-space:pre">               </span>POTENTIAL GTH-BLYP-q10<br>    <span style="white-space:pre">       </span>&END KIND<br><br>        <br>   <span style="white-space:pre"> </span>&COLVAR<br>      <span style="white-space:pre">               </span> &COMBINE_COLVAR<br>         <span style="white-space:pre">                </span><br><span style="white-space:pre">                   </span> &COLVAR<br>            <span style="white-space:pre">                    </span> &DISTANCE<br>               <span style="white-space:pre">                             </span> ATOMS 5827 4693<br>            <span style="white-space:pre">                        </span> &END DISTANCE<br>         <span style="white-space:pre">          </span> &END COLVAR<br>          <span style="white-space:pre">           </span><br><span style="white-space:pre">           </span>         &COLVAR<br>            <span style="white-space:pre">                        </span> &DISTANCE<br>               <span style="white-space:pre">                             </span> ATOMS 4693 4692<br>            <span style="white-space:pre">                        </span> &END DISTANCE<br>         <span style="white-space:pre">          </span> &END COLVAR<br>         <span style="white-space:pre">            </span><br><span style="white-space:pre">                   </span> FUNCTION CV1-CV2<br>         <span style="white-space:pre">           </span> VARIABLES CV1 CV2<br>         <span style="white-space:pre">          </span> ERROR_LIMIT 1.0E-8<br>      <span style="white-space:pre">                      </span><br><span style="white-space:pre">           </span> &END COMBINE_COLVAR<br>   <span style="white-space:pre">     </span>&END COLVAR<br><br>   <span style="white-space:pre">     </span>&COLVAR<br>    <span style="white-space:pre">          </span> &DISTANCE<br>     <span style="white-space:pre">                    </span> ATOMS 4692 5694<br>    <span style="white-space:pre">            </span> &END DISTANCE<br><span style="white-space:pre">        </span>&END COLVAR<br><br>  <span style="white-space:pre">       </span>&END SUBSYS<br><br>    <span style="white-space:pre">    </span>&QMMM<br>    <span style="white-space:pre">    </span>&CELL<br>      <span style="white-space:pre">         </span>ABC 20 20 20<br>      <span style="white-space:pre">              </span>PERIODIC XYZ<br>    <span style="white-space:pre"> </span>&END CELL<br>    <span style="white-space:pre">        </span>&WALLS<br>      <span style="white-space:pre">                </span>K 0.06<br>      <span style="white-space:pre">            </span>TYPE QUADRATIC<br>    <span style="white-space:pre">       </span>&END WALLS<br>    <span style="white-space:pre">       </span>E_COUPL GAUSS<br>    <span style="white-space:pre">        </span>CENTER SETUP_ONLY<br>    <span style="white-space:pre">    </span>NOCOMPATIBILITY T<br>    <span style="white-space:pre">    </span>USE_GEEP_LIB 10 <br><br>    <span style="white-space:pre">   </span>&QM_KIND O<br>      <span style="white-space:pre">            </span>MM_INDEX 390 420 421 855 856 1988 2642 2643 2673 4696 4694 4695 4692 5827 5830 5833 4672 4702 4705  <br>    <span style="white-space:pre">        </span>&END QM_KIND<br>    <span style="white-space:pre">     </span>&QM_KIND H<br>      <span style="white-space:pre">            </span>MM_INDEX 387 388 392 393 417 418 849 850 852 853 1980 1981 1984 1986 1989 1991 1993 2639 2640 2670 2671 2675 2676 4217 4218 4221 4223 4225 4227 4698 4688 4699 5828 5829 5831 5832 5834 5835 4690 4691 4671 4674 4701 4708 4711 4710 4704 4706     <br>    <span style="white-space:pre">        </span>&END QM_KIND<br>    <span style="white-space:pre">     </span>&QM_KIND C<br>      <span style="white-space:pre">            </span>MM_INDEX 386 389 416 419 848 851 854 1979 1982 1983 1985 1987 1990 1992 2638 2641 2669 2672 4216 4219 4222 4226 4697 4687 4670 4673 4689 4700 4707 4709 4703<br>    <span style="white-space:pre"> </span>&END QM_KIND<br>    <span style="white-space:pre">     </span>&QM_KIND N<br>      <span style="white-space:pre">            </span>MM_INDEX 391 2674 4220 4224<br>    <span style="white-space:pre">  </span>&END QM_KIND<br>    <span style="white-space:pre">     </span>&QM_KIND P<br>      <span style="white-space:pre">            </span>MM_INDEX 4693<br>    <span style="white-space:pre">        </span>&END QM_KIND<br>    <span style="white-space:pre">     </span>&QM_KIND MG<br>      <span style="white-space:pre">           </span>MM_INDEX 5694 <br>    <span style="white-space:pre">       </span>&END QM_KIND<br>       <span style="white-space:pre">        </span><br>    <span style="white-space:pre">     </span>&LINK<br>      <span style="white-space:pre">         </span>QM_INDEX            386<br>      <span style="white-space:pre">             </span>MM_INDEX            384<br>      <span style="white-space:pre">             </span>LINK_TYPE           IMOMM<br>    <span style="white-space:pre">       </span>&END LINK<br>    <span style="white-space:pre">        </span><br>    <span style="white-space:pre">     </span>&LINK<br>      <span style="white-space:pre">         </span>QM_INDEX            416<br>      <span style="white-space:pre">             </span>MM_INDEX            414<br>      <span style="white-space:pre">             </span>LINK_TYPE           IMOMM<br>    <span style="white-space:pre">       </span>&END LINK       <span style="white-space:pre">      </span><br>    <span style="white-space:pre">     </span><br>    <span style="white-space:pre">     </span>&LINK<br>      <span style="white-space:pre">         </span>QM_INDEX            848<br>      <span style="white-space:pre">             </span>MM_INDEX            846<br>      <span style="white-space:pre">             </span>LINK_TYPE           IMOMM<br>    <span style="white-space:pre">       </span>&END LINK       <span style="white-space:pre">      </span><br>    <span style="white-space:pre">     </span><br>    <span style="white-space:pre">     </span>&LINK<br>      <span style="white-space:pre">         </span>QM_INDEX            1979 <br>      <span style="white-space:pre">           </span>MM_INDEX            1977<br>      <span style="white-space:pre">            </span>LINK_TYPE           IMOMM<br>    <span style="white-space:pre">       </span>&END LINK    <span style="white-space:pre">  </span><br>    <span style="white-space:pre">     </span><br>    <span style="white-space:pre">     </span>&LINK<br>      <span style="white-space:pre">         </span>QM_INDEX            2638 <br>      <span style="white-space:pre">           </span>MM_INDEX            2636<br>      <span style="white-space:pre">            </span>LINK_TYPE           IMOMM<br>    <span style="white-space:pre">       </span>&END LINK <br><br>    <span style="white-space:pre">     </span>&LINK<br>      <span style="white-space:pre">         </span>QM_INDEX            2669 <br>      <span style="white-space:pre">           </span>MM_INDEX            2667<br>      <span style="white-space:pre">            </span>LINK_TYPE           IMOMM<br>    <span style="white-space:pre">       </span>&END LINK <br><br>    <span style="white-space:pre">     </span>&LINK<br>      <span style="white-space:pre">         </span>QM_INDEX            4216 <br>      <span style="white-space:pre">           </span>MM_INDEX            4214<br>      <span style="white-space:pre">            </span>LINK_TYPE           IMOMM<br>    <span style="white-space:pre">       </span>&END LINK <br><br>    <span style="white-space:pre">     </span>&LINK<br>      <span style="white-space:pre">         </span>QM_INDEX            4707<br>      <span style="white-space:pre">            </span>MM_INDEX            4712<br>      <span style="white-space:pre">            </span>LINK_TYPE           IMOMM<br>    <span style="white-space:pre">       </span>&END LINK     <span style="white-space:pre"> </span>    <span style="white-space:pre">       </span>    <span style="white-space:pre">       </span><br><br>    <span style="white-space:pre">   </span>&LINK<br>      <span style="white-space:pre">         </span>QM_INDEX            4673<br>      <span style="white-space:pre">            </span>MM_INDEX            4675<br>      <span style="white-space:pre">            </span>LINK_TYPE           IMOMM<br>    <span style="white-space:pre">       </span>&END LINK <br><br>    <span style="white-space:pre">     </span>&LINK<br>      <span style="white-space:pre">         </span>QM_INDEX            4670<br>      <span style="white-space:pre">            </span>MM_INDEX            4667<br>      <span style="white-space:pre">            </span>LINK_TYPE           IMOMM<br>    <span style="white-space:pre">       </span>&END LINK <br>    <span style="white-space:pre">       </span><br>  <span style="white-space:pre">        </span>&END QMMM<br>&END FORCE_EVAL<br> <br>&MOTION<br>  <span style="white-space:pre">     </span>&MD<br>  <span style="white-space:pre">         </span>ENSEMBLE NVT<br>  <span style="white-space:pre">            </span>TIMESTEP [fs] 0.5<br>  <span style="white-space:pre">               </span>STEPS       ${STEPS}<br>  <span style="white-space:pre">         </span>TEMPERATURE 300<br>    <span style="white-space:pre">              </span>&THERMOSTAT<br>      <span style="white-space:pre">                   </span>TYPE                         NOSE<br>      <span style="white-space:pre">                     </span>REGION                       GLOBAL<br>      <span style="white-space:pre">                    </span>&NOSE<br>        <span style="white-space:pre">                      </span>LENGTH                     3<br>        <span style="white-space:pre">                 </span>YOSHIDA                    3<br>        <span style="white-space:pre">                 </span>TIMECON                    50<br>        <span style="white-space:pre">                        </span>MTS                        2<br>      <span style="white-space:pre">                  </span>&END NOSE<br>    <span style="white-space:pre">                </span>&END THERMOSTAT<br>  <span style="white-space:pre">     </span>&END MD <br>  <span style="white-space:pre">    </span><br>    <span style="white-space:pre">     </span>&FREE_ENERGY<br>    <span style="white-space:pre">             </span>METHOD METADYN<br>    <span style="white-space:pre">               </span>&METADYN<br>      <span style="white-space:pre">                      </span>DO_HILLS<br>      <span style="white-space:pre">                  </span>NT_HILLS ${HILLS} <br>      <span style="white-space:pre">                        </span>WW [kcalmol] ${WW}<br>      <span style="white-space:pre">                        </span><br><span style="white-space:pre">                   </span>&METAVAR        <span style="white-space:pre">     </span><br>                        SCALE 0.1<br><span style="white-space:pre">                    </span>COLVAR 1<br><span style="white-space:pre">                           </span>&WALL<br>         <span style="white-space:pre">                            </span>POSITION 2<br>         <span style="white-space:pre">                           </span>TYPE QUADRATIC<br>            <span style="white-space:pre">                                   </span>&QUADRATIC<br>            <span style="white-space:pre">                                           </span>DIRECTION WALL_PLUS<br>            <span style="white-space:pre">                                              </span>K 0.01<br>            <span style="white-space:pre">                                   </span>&END QUADRATIC<br>         <span style="white-space:pre">                   </span>&END WALL<br><span style="white-space:pre">                              </span>&WALL<br>         <span style="white-space:pre">                            </span>POSITION -2<br>         <span style="white-space:pre">                          </span>TYPE QUADRATIC<br>            <span style="white-space:pre">                                   </span>&QUADRATIC<br>            <span style="white-space:pre">                                           </span>DIRECTION WALL_MINUS<br>            <span style="white-space:pre">                                             </span>K 0.01<br>            <span style="white-space:pre">                                   </span>&END QUADRATIC<br>         <span style="white-space:pre">                   </span>&END WALL<br>      <span style="white-space:pre">                     </span>&END METAVAR<br>      <span style="white-space:pre">                          </span><br>                        &METAVAR<br>                        SCALE 0.1<br><span style="white-space:pre">                  </span>COLVAR 2<br>                                &WALL<br>                                        POSITION 4.5<br>                                        TYPE QUADRATIC<br>                                                &QUADRATIC<br>                                                        DIRECTION WALL_PLUS<br>                                                        K 0.01<br>                                                &END QUADRATIC<br>                                &END WALL<br>                                &WALL<br>                                        POSITION 2.0<br>                                        TYPE QUADRATIC<br>                                                &QUADRATIC<br>                                                        DIRECTION WALL_MINUS<br>                                                        K 0.01<br>                                                &END QUADRATIC<br>                                &END WALL<br>                        &END METAVAR<br><br><span style="white-space:pre">                                </span>&MULTIPLE_WALKERS<br>      <span style="white-space:pre">                                     </span>NUMBER_OF_WALKERS 10<br>      <span style="white-space:pre">                              </span>        WALKER_COMM_FREQUENCY 1<br><span style="white-space:pre">                                        </span>WALKER_ID ${ID}<br>      <span style="white-space:pre">                                           </span>&WALKERS_FILE_NAME<br>      <span style="white-space:pre">                                                    </span>/home/leo/Documents/APE1/MTD/WALK1/walk1.dat<br>      <span style="white-space:pre">                                                      </span>/home/leo/Documents/APE1/MTD/WALK2/walk2.dat<br>                                                        /home/leo/Documents/APE1/MTD/WALK3/walk3.dat<br>                                                        /home/leo/Documents/APE1/MTD/WALK4/walk4.dat<br>                                                        /home/leo/Documents/APE1/MTD/WALK5/walk5.dat<br>                                                        /home/leo/Documents/APE1/MTD/WALK6/walk6.dat<br>                                                        /home/leo/Documents/APE1/MTD/WALK7/walk7.dat<br>                                                        /home/leo/Documents/APE1/MTD/WALK8/walk8.dat<br>                                                        /home/leo/Documents/APE1/MTD/WALK9/walk9.dat<br>                                                        /home/leo/Documents/APE1/MTD/WALK10/walk10.dat<br><span style="white-space:pre">                                             </span>&END WALKERS_FILE_NAME<span style="white-space:pre">   </span><br>    <span style="white-space:pre">                             </span>&END MULTIPLE_WALKERS<br>    <span style="white-space:pre">                    </span>&PRINT<br>        <span style="white-space:pre">                     </span>&COLVAR<br>           <span style="white-space:pre">                               </span>COMMON_ITERATION_LEVELS 4<br>          <span style="white-space:pre">                   </span>&EACH<br>             <span style="white-space:pre">                              </span>MD 1<br>           <span style="white-space:pre">                      </span>&END EACH<br>        <span style="white-space:pre">                  </span>&END COLVAR<br><span style="white-space:pre">                    </span>&END PRINT<br>    <span style="white-space:pre">               </span>&END METADYN<br>  <span style="white-space:pre">        </span>&END FREE_ENERGY<br><span style="white-space:pre">               </span>  <span style="white-space:pre">  </span><br>  <span style="white-space:pre">        </span>&PRINT<br>    <span style="white-space:pre">   </span>&TRAJECTORY                                 <br>      <span style="white-space:pre">          </span>FORMAT DCD                              <br>      <span style="white-space:pre">           </span>&EACH                                    <br>        <span style="white-space:pre">                </span>MD 4<br>      <span style="white-space:pre">              </span>&END EACH<br>    <span style="white-space:pre">        </span>&END TRAJECTORY<br>    <span style="white-space:pre">  </span>&RESTART_HISTORY                            <br>      <span style="white-space:pre">    </span>&EACH                                     <br>        <span style="white-space:pre">       </span>MD 50<br>      <span style="white-space:pre">     </span>&END EACH<br>    <span style="white-space:pre">        </span>&END RESTART_HISTORY<br>    <span style="white-space:pre">     </span>&END PRINT<br>&END MOTION<br></p></blockquote></div>

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