Hello everyone:<div>    I am new to CP2K. Recently I've struggling to use thermodynamics intergration</div><div>technique to compute the free energy change of a system with RMSD as CV, following </div><div>the lecture given by  Dr. Marcella Iannuzzi 

</div><div><a href="http://archer.ac.uk/training/course-material/2014/04/PMMP_UCL/Slides/cp2k_2.pdf">http://archer.ac.uk/training/course-material/2014/04/PMMP_UCL/Slides/cp2k_2.pdf</a></div><div>--------------------------------------------------   </div><div>&COLVAR</div><div>     &RMSD</div><div>       &FRAME</div><div>               COORD_FILE_NAME static.xyz</div><div>        &END </div><div>     &END </div><div>   &END COLVAR</div><div>---------------------------------------------------------</div><div>Then, the constraint section is:</div><div>--------------------------------------------------------</div><div><div>  &CONSTRAINT</div><div>        &COLLECTIVE</div><div>          COLVAR 1</div><div>          INTERMOLECULAR</div><div>          TARGET  2.0</div><div>        &END COLLECTIVE</div><div>    &END CONSTRAINT</div></div><div>----------------------------------------------------------------</div><div><b>The error is :</b></div><div><div> *******************************************************************************</div><div> *   ___                                                                       *</div><div> *  /   \                                                                      *</div><div> * [ABORT]                                                                     *</div><div> *  \___/                                                                      *</div><div> *    |                                                                        *</div><div> *  O/|                                                                        *</div><div> * /| |                                                                        *</div><div> * / \                                        subsys/molecule_kind_types.F:309 *</div><div> *******************************************************************************</div><div><br></div></div><div>After checking the source code </div><div><b>                   subsys/molecule_kind_types.F, from line 256 to line 309 </b></div><div>I found  there  is no way for this to run at all, because RMSD is not implented as a case</div><div>in this subroutine, though many CVs have been implemented.</div><div>Link to the source code<br></div><div><a href="https://github.com/cp2k/cp2k/blob/master/src/subsys/molecule_kind_types.F">https://github.com/cp2k/cp2k/blob/master/src/subsys/molecule_kind_types.F</a><br></div><div>Is there any way to get around this ?  I've been struggling for quite a while, any help would be much appreciated.</div><div><br></div>