<div dir="ltr">CP2K users,<div>I am obtaining very unexpected results from the COLVARS of the METADYNAMICS module. I had to piece together an input from the mail list and what I could learn from the manual, but I think I have all of the relevant additional input required for METADYNAMICS. Please tell me if I'm wrong. </div><div> </div><div>I am obtaining very large COLVAR distances for variable 1 and entirely too small ones for variable 2. COLVAR 1 should be around 1.7A, but it ranges from 7.99 to 11.17 (Bohr?). COLVAR 2 should be about 1.5A, but it appears to vary from 3.621-6.252 (Bohr?). (Coordination, COLVAR 3, varies from -0.2 to 0.3, but I have not idea what it should be). The range of distances were reported in by the fes.sopt code which I ran with the options:<div class="prettyprint" style="background-color: rgb(250, 250, 250); border: 1px solid rgb(187, 187, 187); word-wrap: break-word;"><code class="prettyprint"><div class="subprettyprint">fes.sopt -ndim 3 -find-minima -cp2k -file xxx.restart</div></code></div></div><div> </div><div>I am also interested to learn if METADYNAMICS can be restarted. There are a lot of unexplained keywords that have something to do with restarting METADYNAMICS in the manual, but I don't know if we have to use them. </div><div> </div><div>I have included the relevant section from the &MOTION input section and the &FORCE_EVAL/&SUBSYS input section below: <div> <div class="prettyprint" style="background-color: rgb(250, 250, 250); border: 1px solid rgb(187, 187, 187); word-wrap: break-word;"><code class="prettyprint"><div class="subprettyprint">&MOTION &FREE_ENERGY METHOD METADYN &METADYN DO_HILLS .TRUE. WW [hartree] 1.0E-3 NT_HILLS 15 &METAVAR COLVAR 1 SCALE 0.08 &END METAVAR &METAVAR COLVAR 2 SCALE 0.08 &END METAVAR &METAVAR COLVAR 3 SCALE 0.08 &END METAVAR &PRINT &COLVAR MEDIUM &EACH METADYNAMICS 1 MD 15 &END EACH FILENAME xxx_colvar &END COLVAR &END PRINT &END METADYN &FREE_ENERGY_INFO MEDIUM &EACH METADYNAMICS 1 MD 15 &END EACH FILENAME xxx_freeenergy &END FREE_ENERGY_INFO &END FREE_ENERGY &END MOTION </div></code></div><div>And the &SUBSYS section containing the COLVARS:</div><div><div class="prettyprint" style="background-color: rgb(250, 250, 250); border: 1px solid rgb(187, 187, 187); word-wrap: break-word;"><code class="prettyprint"><div class="subprettyprint"> &SUBSYS &CELL ABC 12.97658 12.90794 12.97688 PERIODIC XYZ &END CELL &COLVAR !P to F &DISTANCE ATOMS 11 17 &END DISTANCE &END COLVAR &COLVAR !P to O &DISTANCE ATOMS 11 9 &END DISTANCE &END COLVAR &COLVAR !see 10.1021/jp301490k for ND NN R0 parameter meaning ! P to O in water &COORDINATION ND 12 NN 6 R0 [bohr] 3.0 KINDS_FROM P KINDS_TO Ow &END COORDINATION &END COLVAR </div></code></div><div> </div> </div></div></div></div>