Looks pretty straight forward standard input file.<br>Please check the temperatures first. Did you give enough time to equilibrate before the QMMM MD run ? <br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, January 22, 2021 at 6:10:51 PM UTC+3 Aashish Bhatt 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;">Please find the attached input file.<div><br></div><div>Best Regards</div><div><br></div><div>Aashish<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, January 22, 2021 at 8:07:32 PM UTC+5:30 <a href data-email-masked rel="nofollow">mert...@gmail.com</a> 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">You might need to check the last few steps of your simulation's output file and look at the QM Temperatures and overall Temperatures. <br>If you provide your input file that would also be helpful.<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, January 22, 2021 at 4:57:34 PM UTC+3 Aashish Bhatt 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">Dear Sir/Ma'am<div><br></div><div>I am trying to run QM/MM simulation but I am getting the following error.</div><div><br></div><div><div> Translating the system in order to center the QM fragment in the QM box.</div><div> WARNING| Particles:    1800   1773 at distance [au]:     3.06397331 less than:      3.06774235; increase EMAX_SPLINE.</div><div> WARNING| Particles:    1800   1774 at distance [au]:     2.74324487 less than:      2.99334167; increase EMAX_SPLINE.</div><div><br></div><div> *******************************************************************************</div><div> *   ___                                                                       *</div><div> *  /   \                                                                      *</div><div> * [ABORT]                                                                     *</div><div> *  \___/                GEOMETRY wrong or EMAX_SPLINE too small!              *</div><div> *    |                                                                        *</div><div> *  O/|                                                                        *</div><div> * /| |                                                                        *</div><div> * / \                                               fist_neighbor_lists.F:607 *</div><div> *******************************************************************************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack =====</div><div><br></div><div>            7 build_neighbor_lists</div><div>            6 build_fist_neighbor_lists</div><div>            5 list_control</div><div>            4 fist_calc_energy_force</div><div>            3 velocity_verlet</div><div>            2 qs_mol_dyn_low</div><div>            1 CP2K</div></div><div><br></div><div>although I have checked the previous mail regarding this error. I am using the amber force field parameters. I already change the LJ parameter for the water (H1 and H2) molecule and Ser, Thr, Tyr alcoholic(OH) hydrogen atom but I am getting the same error again.</div><div>I am following the link.</div><div><a href="https://www.cp2k.org/howto:biochem_qmmm" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/howto:biochem_qmmm&source=gmail&ust=1611423552342000&usg=AFQjCNGJPyNXKKtzJ0nY5-Vb4AmvCWyxsw">https://www.cp2k.org/howto:biochem_qmmm</a><br></div><div><br></div><div>Kindly help me or I miss something</div><div><br></div></blockquote></div></blockquote></div></blockquote></div>